The Journal of Molecular Chemistry is a peer reviewed journal at the heart of chemistry, meant to cover research at all stages from molecule design, synthesis to applications. The journal publishes research in chemistry at molecular level to applications in biological or physical/materials field. It covers the Organic Chemistry, synthetic organic chemistry, catalysis, new methodologies, natural product synthesis, new reaction pathways, peptide synthesis, small molecule synthesis, Chemistry research, chemical technology and other allied areas covering advances in chemistry and exploration of molecular applications in biology, medicine, polymer, materials and environment. ----- Special Invitation for the works in the field of 'Molecular Editing' 'Molecular editing enables the precise alteration of a molecule's structure by adding, removing, or swapping atoms within its core framework. In contrast to traditional synthetic approaches, which involve constructing large molecules step by step from smaller components, molecular editing focuses on directly modifying existing large molecules. This approach allows chemists to develop new compounds more efficiently and economically, while also minimizing the number of synthetic steps - thereby reducing the use of toxic solvents and lowering energy consumption in many chemical transformations. (refer to Org. Chem. Front., 2022 article for recent updates)' - Submissions from this field will be edited by: Prof. Anil Kumar, BITS Pilani, Pilani. Bharat. Researchers are encouraged to submit their work from 'Molecular Editing'.
N-Heterocyclic-Carbene (NHC)-catalyzed reactions of α-bromo α,β-unsaturated aldehydes for one-pot cascade stereoselective synthesis of Spirooxindole γ-butyrolactones
Spirooxindole frameworks, especially γ-butyrolactones, are privileged scaffolds in medicinal chemistry due to their structural rigidity and broad biological relevance. However, their stereoselective synthesis remains a challenge with existing methods often requiring toxic metals or harsh conditions. Herein, we report a novel practical, metal-free, and stereoselective N-heterocyclic carbene (NHC)-catalyzed cascade [3+2] annulation of 3-hydroxyoxindoles with α-bromo-α,β-unsaturated aldehydes to stereoselective delivered spirooxindole γ-butyrolactones in high yields (67–95%) with excellent diastereoselectivity (>20:1 dr) under mild reaction conditions. This method demonstrates broad substrate tolerance, accommodating diverse N1-substituted 1,2-binucleophiles 3-hydroxyoxindoles and electron-rich 1,3-bielectophiles α-bromoenals. Eco-friendly, sustainable transformation expands the synthetic toolbox for spirooxindole γ-butyrolactones, offering a valuable entry to biologically relevant scaffolds.
Copyright (c) 2025 Nandarapu Kumarswamyreddy, Lakshminarayana Satham, Abhishek Kumar https://creativecommons.org/licenses/by-nc-nd/4.0
Mononuclear Bipyridyl-Iron(III) hydroxide in Metal-Organic Framework for selective Alkene Oxidation
The selective oxidation of styrene to value-added products such as benzaldehyde and benzoic acid is of significant industrial importance. We report the design of a single-site iron catalyst supported on a bipyridine-functionalized metal-organic framework, bpy-UiO-Fe(OH)3, which enables selective oxidation of styrene into benzaldehyde or benzoic acid using H2O2 as the oxidant. Systematic optimization of solvent composition, temperature, and reaction time revealed that benzaldehyde can be obtained with 100% selectivity at 80 °C in 8 h, while prolonged reactions furnish benzoic acid in high yields. Control experiments confirmed the heterogeneous, single-site nature of the catalyst, which remained structurally robust and can be recycled at least 3 times with negligible Fe leaching. Mechanistic studies suggest a non-radical pathway involving epoxide and diol intermediates prior to carbon-carbon bond cleavage. This work demonstrates the potential of MOF-supported abundant-metal catalysts for sustainable oxidation of alkenes under environmentally benign conditions.
Copyright (c) 2025 Poorvi Gupta, Swapnaneel Sarmah, Rahul Kalita, Bharti Rana, Kuntal Manna https://creativecommons.org/licenses/by-nc-nd/4.0
Benzofurans/2,3-dihydrobenzofurans as antimicrobial agents
Benzofurans, a class of compounds renowned for their diverse pharmacological applications, have garnered considerable attention in recent years because of their promising antimicrobial properties. Due to rising antimicrobial resistance (AMR) to available antibiotics, a search for novel antimicrobial agents with new modes of action becomes an essential step in antimicrobial drug discovery. We have compiled the literature reports on new benzofuran analogs in combination with other heterocycles and their efficacy in combating microbial infections. The versatility of the benzofuran core, along with an increment in its potency on inclusion of heterocyclic scaffolds, has been highlighted throughout. In support of the inhibitory properties of these compounds, additional computational studies and structure-activity relationship (SAR) studies are also described. This review also highlights the discovery and development of antimicrobial agents through molecular hybridization and discusses the change in bioactivity of benzofurans on altering the substituents, i.e., five/six/seven-membered heterocycles, electron-donating/withdrawing groups on the core structure.
Copyright (c) 2025 Jyoti Rajora, Manoj Kumar, Anju Bajaj, Brijesh Rathi, Priyamvada Singh https://creativecommons.org/licenses/by-nc-nd/4.0
Synthesis and antimicrobial evaluation of substituted N-(4-fluoro-3-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl)-3,4-dimethylbenzamides
A novel series of substituted N-(4-fluoro-3-(5-phenyl-1H-1,2,4-triazol-3-yl)phenyl)-3,4-dimethylbenzamide derivatives (7a to 7j) was synthesized and evaluated for antimicrobial and antifungal activities. Structural confirmation was accomplished using IR, ¹H NMR, ¹³C NMR, and mass spectrometry. The antimicrobial efficacy of these compounds was tested against Gram-positive bacteria (Staphylococcus aureus, Streptococcus pyogenes) and Gram-negative bacteria (Escherichia coli, Pseudomonas aeruginosa). Antifungal activity was assessed against Candida albicans, Aspergillus clavatus, and Aspergillus niger, with streptomycin, ciprofloxacin, and nystatin used as reference drugs. Among the tested compounds, 7e and 7j showed significant antimicrobial activity, outperforming the standards in terms of MIC values. Additionally, molecular docking studies were conducted using PyRx and Biovia Discovery Studio to investigate binding affinities with microbial target proteins. The docking analysis revealed favorable interactions and strong binding energies, supporting the observed bioactivity. These findings suggest that the synthesized triazole-based benzamides are promising candidates for the development of new antimicrobial agents.
Copyright (c) 2025 Hetali A. Modi , Dushyant V. Pathak , Pooja D. Suradiya , Darshit B. Chhag , Dr. Anil K. Mahida , Dr. Ghanshyam L. Jadav https://creativecommons.org/licenses/by-nc-nd/4.0
Strain-promoted Azide-Alkyne cycloaddition: Cyclooctyne's potential in revolutionizing therapeutic and diagnostic applications through bio-orthogonal reactions
Strain-promoted azide–alkyne cycloaddition (SPAAC) with cyclooctyne derivatives has become a valuable tool in bio-orthogonal chemistry, enabling highly selective and efficient bioconjugation without the need for toxic copper catalysts. The intrinsic ring strain in cyclooctynes (~18 kcal mol⁻¹) drives rapid triazole formation under physiological conditions, making these reactions well suited for in vivo applications such as targeted drug delivery, molecular imaging, and real time biomolecule tracking. This review provides a detailed, well-suited, and up-to-date overview of cyclooctyne chemistry, encompassing structural evolution, mechanistic understanding, and diverse biomedical applications. Key advances of the last decade are highlighted, including innovative probe designs, stability-enhancing modifications, and comparative analyses of cyclooctyne analogues such as TCO, DIBO, and BCN. In contrast to earlier reviews, this article integrates both experimental and computational perspectives, critically evaluates recent translational progress, and directly compares functional performance across different strained alkyne systems. Furthermore, recent advancements in the development of cyclooctyne-based fluorescent and radiolabeled probes have opened up new avenues for the real time monitoring of intracellular events and disease progression. However, due to instability and nonspecificity under biological conditions, the therapeutic potential of these compounds remains limited, requiring further studies for clinical optimization. By combining breadth of coverage with in-depth mechanistic discussion, it provides a consolidated framework for researchers aiming to design next-generation cyclooctyne-based systems with improved selectivity, bioavailability, and clinical potential.
Copyright (c) 2025 Meenakshi Bansal, Reena Yadav, Pooja Kumari, Rajender Singh Malik, Sumit Kumar https://creativecommons.org/licenses/by-nc-nd/4.0
Synergistic catalysis: Unlocking site-selective functionalization of carbohydrate hydroxyl groups for advanced glycoscience
Selective functionalization of carbohydrate hydroxyl groups is challenging due to their abundance and similar reactivity. Synergistic catalysis—using multiple catalysts to activate different substrates—offers a promising solution, outperforming traditional single-catalyst approaches. This review presents recent advances in synergistic systems employing transition metals, chiral ligands, and organoboron compounds to achieve regio-, stereo-, and enantioselective transformations. These methods enable the construction of glycosidic linkages and carbohydrate mimics with potential biological activity. The role of non-covalent interactions, dynamic kinetic resolution, and computational tools in guiding selectivity is also discussed. Emphasis is placed on reaction efficiency, sustainability, and scalability, alongside persistent challenges such as hydroxyl differentiation, catalyst compatibility, and system optimization. Future directions include developing novel catalytic platforms, integrating computational design, and adopting greener methodologies to expand access to carbohydrate-based molecules with valuable functional properties.
Copyright (c) 2025 Lakshminarayana Satham, Anand Podilapu, Renuka Khatik https://creativecommons.org/licenses/by-nc-nd/4.0
An excellent 3D Cu-MOF with exposed Lewis acidic Cu sites for CO2 adsorption and catalytic fixation via Cyclic Carbonate synthesis
A novel 3D porous Cu(II)-metal-organic framework (MOF) with exposed Lewis acidic Cu sites has been synthesized under solvothermal conditions utilizing the new tetratopic linker, 4'-((3,5-dicarboxyphenoxy)methyl)-[1,1'-biphenyl]-3,5-dicarboxylic acid. The synthesized Cu(II)-MOF is thoroughly characterized by various physicochemical methods: powder XRD, TGA, FTIR, and gas adsorption studies. The microporous Cu(II)-MOF material featuring open channels which after activation affords unsaturated Lewis acidic Cu(II) metal sites, proved to be a good capturing agent for CO2. The gas adsorption isotherms indicate that the activated Cu(II)-MOF′ is efficient in CO2 uptake and in the presence of epoxides and TBAB as co-catalysts, it leads the CO2 chemical fixation into five-membered cyclic carbonates under mild and solvent-free reaction conditions. The implication of unsaturated Cu(II) metal sites and their synergism with TBAB for the chemical fixation of CO2 were probed using various epoxides by observing the appreciable conversion. Moreover, the catalyst Cu(II)-MOF′ upholds its adequate stability as well as recyclability for five consecutive cycles without apparent loss in its catalytic activity. Under nearly similar reaction conditions, the results signify a comparable CO2 conversion with various reported MOF-based catalysts. Finally, a plausible mechanism for CO2 fixation with epoxide under the catalytic influence of Cu(II)-MOF′ has been proposed.
Copyright (c) 2025 Dr. Anoop Kumar Gupta, Dr. Raviraj Ananda Thorat, Dr. Tapas Kumar Dutta, Miss Sanhati Sharangi, Dr. Raushan Kumar Jha, Prof. Dr. Abhijit Patra, Prof. Dr. Sangit Kumar https://creativecommons.org/licenses/by-nc-nd/4.0
New developments in asymmetric biomimetic transamination for preparation of tetrafluoroethylene-containing amines
Recent advancements in the asymmetric [1,3]-proton shift reaction for the preparation of amino compounds possessing a tetrafluoroethylene moiety have been reported. We critically discuss the observed stereochemical outcomes with respect to the trifluoromethyl and perfluoroalkyl groups traditionally employed in this reaction. The methodological significance of these results is highlighted as well as noting a potential inaccuracy in the reported enantioselectivities due to the self-disproportionation of enantiomers (SDE) phenomenon.
self-disproportionation of enantiomers (SDE) phenomenon
Copyright (c) 2025 Alicja Wzorek, Nataliya V. Lyutenko, Karel D. Klika, Taizo Ono, Jianlin Han, Ramin Javahershenas, Vadim A Soloshonok https://creativecommons.org/licenses/by-nc-nd/4.0
Fabricating advanced functional materials for Hydrogen evolution reaction applications
Nano-engineering advanced functional materials for hydrogen evolution reaction via overall water splitting is an emerging area that is currently the epicentre for producing green hydrogen as a sustainable energy resource. HER is one-half of the water-splitting process (the other being the oxygen evolution reaction, and demands the surface of the catalytic system to lower the activation energy of the OWS process. Fabricating the highly active catalysts involves the development of nanostructured, multi-metallic, and heterostructured catalysts with a focus on improving catalytic efficiency, stability, and cost-effectiveness. Bottom-up approaches such as hydrothermal synthesis, sol-gel route, chemical vapor deposition, and reverse-micellar methods are key in producing materials with high surface areas, well-exposed active sites, and facilitated electron transfer capabilities. Herein, we have categorized the different next-generation catalytic systems employed for HER applications based on their classes, synthetic routes, and performance during OWS. We have also given a precise understanding of the role of advanced functional nanomaterials in hydrogen storage applications. We believe this article will provide conceptual guidance to the researchers aiming to contribute to energy conversion applications.
Copyright (c) 2025 Syed Asim Ali, Iqra Sadiq, Tokeer Ahmad https://creativecommons.org/licenses/by-nc-nd/4.0
Charged Cyclodextrin-based self-assembly for Biosensing applications
This review explores the application of charged cyclodextrins in biosensing systems, highlighting their unique advantages over neutral cyclodextrins. Charged cyclodextrins exhibit distinctive geometrical features, self-assembly capabilities, and molecular recognition properties, which make them highly effective in biosensing at the molecular level. The primary focus of this review is on the biosensing applications of charged cyclodextrin-modified sensors for detecting biomolecules, pharmaceuticals, and environmental pollutants, with a particular emphasis on systems utilizing fluorescent sensors. The key benefits of charged cyclodextrin-based systems include enhanced sensitivity, improved selectivity, and customizable structural attributes, allowing for targeted detection in complex environments. Additionally, this review discusses future perspectives, such as the integration of charged cyclodextrins with nanoscale systems, the potential for early disease detection, environmental pollution monitoring, and the development of wearable sensing devices. As one of the most promising advancements in biosensor technology, charged cyclodextrin-based sensors have opened new pathways for analytical applications in healthcare, environmental science, and beyond, offering innovative solutions to contemporary analytical challenges.
Copyright (c) 2024 Shraddha V. Sonvane, Sujata Bais, Vidhi Sehgal, Prabhat Kumar Singh https://creativecommons.org/licenses/by-nc-nd/4.0
Aromaticity is one of the central concepts in chemistry. Herein, quantum chemical calculations have been carried out to search for σ aromatic metal pentahydrides of the general formula MH5- (M = Ni, Pd, Pt). All these group 10 metals form true local minimum in their planar D5h symmetry. The presence of σ aromaticity in these clusters were ascertained from molecular orbital, electron density of delocalized bonds (EDDB) and iso-chemical shielding surface (ICSSZZ) analyses. Detailed potential energy surface analyses reveal that D5h geometry of PtH5- is the lowest energy one while NiH5- and PdH5- clusters form stable C2V dihydrogen M(η2-H2)H3 complexes. Similarly, M(η2-H2)H3 geometry is the lowest energy one for AuH5 cluster. However, D5h geometry of CsH5 and BaH5+ is the lowest one with aromatic character.
Copyright (c) 2024 Ankur Guha https://creativecommons.org/licenses/by-nc-nd/4.0
Synthetic small molecule based anti-viral chemical drugs as treatment options for COVID-19: New updates review
The SARS-CoV-2 outbreak and subsequent pandemic that began in late 2019 has presented a significant challenge to global health. Currently, numerous small-molecule therapeutic candidates have been developed that can inhibit both the infection and replication of SARS-CoV-2, and may even alleviate cytokine storms and related complications. Additionally, host-targeted drugs that inhibit the cellular transmembrane serine protease (TMPRSS2) can block SARS-CoV-2 from entering cells. When used in combination with chloroquine and dihydroorotate dehydrogenase (DHODH) inhibitors, these therapies can limit the spread of SARS-CoV-2 and reduce the morbidity and mortality of COVID-19 patients. This article provides a comprehensive overview of these small-molecule therapeutics, drawing on insights from medicinal chemistry research. It focuses on RNA-dependent RNA polymerase (RdRp) inhibitors, such as nucleoside analogues like remdesivir, favipiravir, and ribavirin. The review also examines inhibitors of 3C-like protease (3CLpro), papain-like protease (PLpro), and other potentially innovative active ingredient molecules, discussing their targets, activities, clinical status, and side effects.
Copyright (c) 2021 Dengke Tian, Yuzhi Liu, Chengyuan Liang, Liang Xin, Xiaolin Xie, Dezhu Zhang, Minge Wan, Han Li, Xueqi Fu, Hong Liu, Wenqiang Cao https://creativecommons.org/licenses/by-nc-nd/4.0
Physicochemical behaviour of homoeopathic dilutions of ammonium carbonicum at ambient temperatures: Volumetric, ultrasonic and viscometric study
The physicochemical behaviour of homoeopathic dilutions of ammonium carbonicum has been studied from the measurements of the densities, r, ultrasonic speeds, u and viscosities, h of pure ethanol control and 32 formulations of potencies of ammonium carbonicum ranging from 1C to 100C (with intervals of 2C up to 30C and thereafter with intervals of 10C up to 100C) at six different temperatures and atmospheric pressure. Various physicochemical properties, viz., the isentropic compressibilities, ks, intermolecular free length, Lf, pseudo-Grüneisen parameter, G, deviations in isentropic compressibility, Dks, deviations in intermolecular free length, DLf, deviation in pseudo-Grüneisen parameter, DG and deviations in viscosity, Dh have been calculated. The variations of these properties with potency show strange behaviour at certain potencies. The results have been qualitatively discussed in terms of interactions of these ammonium carbonicum homoeopathic formulations. The results show that even in high dilutions (» 70C) the molecules of ammonium carbonicum may be present in these homoeopathic formulations. URN:NBN:sciencein.jmc.2024.698
Copyright (c) 2024 Anil Kumar Nain, Neha Chaudhary, Raj Kumar Manchanda, Anil Khurana, Debadatta Nayak https://creativecommons.org/licenses/by-nc-nd/4.0
Identification of potential phytochemicals of A. archangelica against SARS COV-2 main protease receptor (Retracted)
Retraction Note: This article has been marked for retraction. Issue: Conflict of interest / author contributions. Abstract: The proteins N and M, 3′-5′ exoribonuclease (nsp14), viral proteases, and RNA dependent RNA polymerase (RdRp) are required for different stages of SARS-CoV-2 viral replication. For many antiviral therapies, these are thus desirable targets. Due of the primary protease's differences from human proteases, it is thought to be a suitable therapeutic target. Numerous antiviral medications have been employed in numerous clinical studies and included in numerous treatment protocols whether it is naturally derived or synthetic. As they can interfere with the virus' cycle of life, including viral entry, replicating, assembling, and virus-particular host targets, phytochemicals with antiviral characteristics are possible strong weapons in the fight against SAR-CoV-2. Coumarins are one type of phytochemical found in A. archangelica L. that could possibly be utilised to produce an alternative natural antiviral molecule. 46 bioactive phytochemicals selected from A. archangelica therapeutic plant were found to have antiviral effect against SARS-CoV-2 protease. From the screened compounds, Terpinen -4-ol and coniferyl ferulate exhibited strong molecular bonding interaction in molecular docking study with the binding energies (-8.82) to (-10.11) kcal/mol against main protease receptor protein (pdb id: 6lu7 & 6w63) of SARS-CoV2, individually. The major mode of binding is H-bonding majorly with the participation of dynamic spot catalytic residue HIS-41 and CYS-145. Coniferyl ferulate has a maximum binding energy of -10.11 kcal/mol & -11.23 kcal/mol in complexation along the proteases receptor (6lu7 and 6w63). Coniferyl ferulate is a stronger COVID-19 inhibitor, which ought to be investigated as a potential therapeutic target for this virus.
Copyright (c) 2022 Preeti Jain https://creativecommons.org/licenses/by-nc-nd/4.0
Molecular Docking Studies of 3a,4-dihydro-3H- [1,3,2] oxazaphospholo [3,4-a]Indole-1-oxide derivatives for Anticancer activity
This study evaluates eight novel 3a,4-dihydro-3H-[1,3,2]oxazaphospholo[3,4-a]indole-1-oxide derivatives (1-8) for their potential as drug candidates. Lipinski's Rule of Five and Topological Polar Surface Area (TPSA) analysis suggest favourable properties for drug-likeness, pharmacokinetics, and potentially high intestinal absorption with estimated absorption rates above 80% for most compounds. These findings are promising for their development as medications. Furthermore, we investigated the anticancer potential of these compounds using computer simulations. The simulations showed interactions between the compounds and a protein called K-Ras, a target in various cancers. The simulations revealed promising interactions to the protein, particularly for compound 5 which exhibited the strongest binding affinity. Overall, this study highlights the promise of these compounds for their potential as both drugs and anticancer agents. Further research, including cell-based and animal studies, is warranted to validate these initial findings. URN:NBN:sciencein.jmc.2024.697
3a,4-dihydro-3H-[1,3,2] oxazaphospholo[3,4-a]indole-1-oxide derivatives
Copyright (c) 2024 S. Ibraham Khalivulla, Uma Ravi Sankar Arigala, BV Kiran Kuamr Althurthi https://creativecommons.org/licenses/by-nc-nd/4.0
Ceftobiprole medocaril (Zevtera) – FDA approved antibiotic for three infections including methicillin-resistant Staphylococcus aureus
The U.S. Food and Drug Administration (FDA) has approved Zevtera (ceftobiprole medocaril sodium for injection) for multiple therapeutic indications. Zevtera (a product of Basilea company) is now authorized for use in adults to treat Staphylococcus aureus bloodstream infections (bacteremia), including cases of right-sided infective endocarditis. Additionally, it is approved for adults with acute bacterial skin and skin structure infections (ABSSSI). Further, Zevtera is also approved for treating community-acquired bacterial pneumonia (CABP) in pediatric patients aged three months to less than 18 years. This broad-spectrum antibiotic offers a significant advancement in managing severe bacterial infections across different age groups, enhancing treatment options for both healthcare providers and patients. URN:NBN:sciencein.jmc.2024.692
Copyright (c) 2024 Liya Lee, Yi Zhang, Jyoti Singh https://creativecommons.org/licenses/by-nc-nd/4.0
Chemistry of Coenzyme F420 in Environment
Coenzyme F420 is one of the ancient and rare coenzymes. The unique electrochemical properties of F420 are compared with the ubiquitous flavin coenzymes FMN (flavin mononucleotide), FAD (flavin adenine dinucleotide), and nicotinamide coenzyme NADP+ (nicotinamide adenine dinucleotide phosphate). The 7,8-didemethyl-8-hydroxy-5-deazaflavin core of F420 is structurally and biosynthetically related to FMN and FAD, but chemical reactions are similar to NADP+. The role of F420 and related ancient coenzymes and cofactors in methanogenesis and methanotrophic reactions in methane and short alkane oxidations is widely increasing to understand the mechanism of global warming and climate change. URN:NBN:sciencein.jmc.2024.696
Copyright (c) 2024 Shive Murat Singh Chauhan https://creativecommons.org/licenses/by-nc-nd/4.0
Click Chemistry reactions: Fundamental mechanisms review of molecular conjugations
The click chemistry reactions are the one leading conjugation protocols where two molecules can form the bonds in simple reaction conditions and at faster reaction rate. Understanding of the different methods and catalysts used for the click chemistry reactions provides the platforms for exploration of this reaction in construction of diversity of molecules. In this review, synthesis of triazolyl heterocycles via click chemistry with their in-depth molecular pathway mechanisms have been discussed. The regioselectivity of final products and role of catalysts involved have been present with a number of examples of heterocyclic molecules.
Copyright (c) 2021 Yogesh Kumar, Brijesh Rathi https://creativecommons.org/licenses/by-nc-nd/4.0
Molecular docking study for binding affinity of Indole derivatives against solution structure of the antimicrobial peptide Btd-2[3,4]
Indole based drugs are major constituents in natural products, active pharmacophores, and have excellent biological activities. The molecular docking analysis of indoloquinolizidine derivatives and solution structure of the antimicrobial peptide Btd-2[3,4] (PDB ID: 2M2Y) have been revealed in this article. The study of in silico molecular docking analysis of such indoloquinolizidine derivatives helps to determine the residual interaction, binding affinity, and hydrogen bonding of several indoloquinolizidine-based derivatives against solution structure of the antimicrobial peptide Btd-2[3,4]. The current work demonstrated that indoloquinolizidine derivatives could be very effective antibacterial agents to produce potent antibiotic medicines. URN:NBN:sciencein.jmc.2024.686
Copyright (c) 2024 Shivangi Sharma https://creativecommons.org/licenses/by-nc-nd/4.0
UPLC-ESI-QTOF-MS profiling of Prasarinyadi kashayam
Present study reports the identification of active phytochemicals from Prasarinyadi kashayam using UPLC-ESI-QTOF-MS. During the preparation of kashayam, phytochemicals present in plant parts may undergo different types of reaction such as condensation, decomposition, hydrolysis, dimerization, substitution, polymerization and metal complex formation. So, the kashayam is the complex mixture of various compounds or phytochemicals with different or same polarities and molecular mass. Their separation still remains a big challenge for the process of identification and characterization. The identification of such a complex mixture can be done easily and accurately by LCMS analysis. UPLC-ESI-QTOF-MS analysis identified 19 phyto- constituents. Identified compounds included secondary metabolites like phenolic compounds, flavonoids and alkaloids. On detailed literature the identified compounds found to be highly antioxidant, immunostimulant and anti-inflammatory. URN:NBN:sciencein.jmc.2024.691
Copyright (c) 2024 P.V. Girija, N.K. Renuka, K.K. Vijayan https://creativecommons.org/licenses/by-nc-nd/4.0
Computational molecular docking analysis of Doxifluridine and its metabolites to identify potential hits for PDHK1
The development of targeted therapies for cancer and metabolic diseases remains a critical research area. The discovery of strong inhibitors of Pyruvate Dehydrogenase Kinase 1 (PDHK1), an enzyme essential for metabolic reprogramming, has been the focus of research in recent years. Doxifluridine, a prodrug of 5-fluorouracil, has shown promise for various cancer treatments. Additionally, its metabolites are of interest because of their potential medicinal effects. This paper presents a comprehensive computational molecular docking and dynamics analysis aimed at investigating the binding capabilities of doxifluridine and its metabolites as PDHK1 inhibitors. Molecular docking analysis revealed that doxifluridine and its metabolites displayed favorable binding interactions within the ATP-binding pocket of PDHK1, with docking scores of -11.84, -6.39, and -11.35 kcal/mol for doxifluridine, 5-fluorouracil, and 5-fluororouridine, respectively. The binding energies of these ligands (-37.32, -20.90, and -28.19 kcal/mol, respectively) suggest their potential inhibitory activity against PDHK1. Furthermore, specific amino acid residues involved in ligand binding have been identified, elucidating the key interactions required for stabilization. Molecular dynamics simulations reveal that these interactions are retained throughout a simulation period of 100 ns and the binding energy is -57.83±3.40 kcal/mol. URN:NBN:sciencein.jmc.2024.693
Copyright (c) 2024 Neeta Azad, Rita Kakkar https://creativecommons.org/licenses/by-nc-nd/4.0
Extraction of caffeine and sodium benzoate from different brands of cold drinks available in market
Caffeine is an alkaloid present in beverages and soft drinks that are available on the market. It belongs to the methylxanthine family. An acceptable daily intake (ADI) of caffeine is 0.4-1.4 mg/kg of body weight for adolescents (10-18 years). It has an instant psychoactive effect on our minds. It has the ability to put off sleep, increase alertness, and improve attention in studies. Besides these effects, it brings various health concerns with it. It disturbs the sleep cycle and leads to different types of diseases, such as osteoporosis and several types of cancer. On the other hand, sodium benzoate is often used as a preservative in soft drinks to prevent decomposition by undesirable changes. An acceptable daily intake (ADI) of sodium benzoate is 0-5 mg/kg of body weight. But daily intake can develop adverse effects on the skin, such as rash, non-immunological contact urticaria, metabolic acidosis, and asthma. So, the determination of caffeine and sodium benzoate in soft drinks is important from a biological point of view, as such drinks are very common among youth. In this work, the presence of caffeine and sodium benzoate was determined in different brands of cold drinks available on the market. There are many techniques for their determination, but the present work has been done by liquid-liquid extraction of caffeine and sodium benzoate. A qualitative analysis of the extracted caffeine was done by the murexide test. A qualitative analysis of the extracted sodium benzoate was performed with the FeCl3Test. Further, quantitative analysis of sodium benzoate was done via acid-alkalimetry. The analysis performed showed that Sting has the highest caffeine content as well as sodium benzoate, while no caffeine was extracted from Sprite. Rev was found to contain the least sodium benzoate. URN:NBN:sciencein.jmc.2024.695
Copyright (c) 2024 Priyanka Yadav, Saurabh Kumar, Savita Bargujar https://creativecommons.org/licenses/by-nc-nd/4.0
Molecular docking of phytochemical compounds in Cucurbita maxima with anti-prostate cancer activity
Cucurbita maxima seeds are used in traditional medicine for the treatment of urinary disorders, blood pressure regulation and prevention of constipation, also for wound healing with dermal application, and recently for prostate cancer treatment. The objective of present study was to identify the medicinal compounds present in chloroform extract of the seeds of Cucurbita maxima using Gas chromatography mass Spectroscopy (GCMS). The phytochemicals identified were further assayed to determine the compounds associated with anti-prostate activity using in silico molecular docking. The GCMS analysis revealed the presence of twenty-three (23) compounds. The molecular docking of the compounds against Human Androgen Receptor Ligand binding showed that the compounds had good binding affinity against the target protein. However, two compounds, Stigmasterol (-8.5 kcal/mol), and Bacchotricuneatin C (-7.7 kcal/mol) had better binding affinity than the control anti-prostate cancer drug, Enzalutamide (-7.6kcal/mol). Consequently, the results validate the use of the seed of cucurbita maxima as an anti-prostate cancer agent. URN:NBN:sciencein.jmc.2024.685
Copyright (c) 2024 Chinyere B.C. Ikpa, Nneoma Ngozika Chidozie-Ikpa https://creativecommons.org/licenses/by-nc-nd/4.0
Mechanistic investigation of Quercetin in the management of complications of Diabetes mellitus by Network Pharmacology
Quercetin is a health supplement that can assist in managing complications associated with diabetes. This study employed modern methods such as network pharmacology to investigate the mechanism by which quercetin protects against diabetes-related complications. Various comprehensive databases (Pubchem, Swiss target prediction database, SEA database, String database, Disgenet database) were used to obtain quercetin-associated targets and genes related to diabetes mellitus complications. The obtained targets were analyzed and intersected to obtain mapping targets, and a protein-protein interaction (PPI) network was constructed to identify candidate targets. These targets were then ranked to obtain key targets. The major pathways for quercetin were obtained from the Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway were MMP9, MPO, INSR, AKR1A1, ALOX15, TYR, AKR1B10, MMP2, PIK3CG, AKR1B1, GLO1 found to be responsible for management and control of diabetes-associated complications. URN:NBN:sciencein.jmc.2024.684
Copyright (c) 2023 Sonia Kamboj, Minky Mukhija, Jyoti Monga, Riya Singla, Jasmine Chaudhary https://creativecommons.org/licenses/by-nc-nd/4.0
Computational insights of Catharanthus roseus phytochemicals against putative proteins of pathogenic Yersinia ruckeri to combat red mouth disease in salmonid fishes
Yersinia ruckeri is a Gram-negative rod-shaped bacterium that causes enteric red mouth disease explicitly in salmonid fishes such as Rainbow trout and other common fishes like Labeo rohita and Catla catla. This disease is proven to increase the mortality rates of infected fish, which has many significant health benefits for human beings. Indian ethno-botanical plant like Catharanthus roseus are rich in secondary metabolites and phytochemicals. Bioinformatics approach is applied in our study to find therapeutic agents that could inhibit the pathogenic proteins in the causative agent. Docking techniques have deciphered that the phytochemical Pseudokopsinine originating from the plant Catharanthus roseus shows a significant inhibition potential of -9.4 kcal/mol, -10.6 kcal/mol, -11 kcal/mol with the proteins, Tyrosine-protein phosphatase YopH (PDB ID-1LYV), Putative stringent starvation protein A (PDB ID-1YY7) and Serine acetyltransferase respectively. Pseudokopsinine fulfils practically all of the factors taken into account in ADME/T analysis. Therefore, this insilico phytochemical approach could be utilized as an aid to prevent the enteric red mouth disease in the salmonid fishes. URN:NBN:sciencein.jmc.2024.683
Copyright (c) 2023 Anushka Das, B Stany, Shatakshi Mishra, Kritika Srivastava, Sathvika Kamaraj, Suneetha Vuppu https://creativecommons.org/licenses/by-nc-nd/4.0
Unveiling the secrets using bioorthogonal chemistry to explore the impact of adipokines on male reproduction and infertility
Adipocytes secrete bioactive peptides known as adipokines, which have diverse physiological functions related to metabolic homeostasis, inflammation, and energy regulation. However, the precise involvement of adipokines in the intricate processes of male reproductive function is not well understood. This review article provides a comprehensive overview of recent advancements in the field of bioorthogonal chemistry, a powerful set of techniques used to study the intricate signaling mechanisms underlying the effects of adipokines on male reproductive health and infertility. By employing advanced bioorthogonal chemistry methods, researchers have started to unravel the hidden molecular interactions between adipokines and reproductive tissues. Through the use of bioorthogonal probes such as clickable small molecules, metabolic labeling, and genetically encoded unnatural amino acids, scientists have gained unprecedented insight into the spatial and temporal dynamics of adipokine signaling within the male reproductive system. The review emphasizes important studies that have elucidated the impact of adipokines on crucial processes in male reproduction, including spermatogenesis, sperm quality, hormone production, and testicular function. Furthermore, it explores the emerging role of adipokines in male infertility, providing insights into potential therapeutic strategies for addressing reproductive dysfunction associated with adiposity-related disorders. Overall, this review highlights the pivotal role of bioorthogonal chemistry in uncovering the intricate molecular mechanisms through which adipokines exert their influence on male reproductive physiology and pathology. The combination of bioorthogonal chemistry and adipokine research holds great promise for unraveling the mysteries of male reproduction, thus opening up new avenues for diagnosing and treating male infertility associated with adiposity-related disturbances. URN:NBN:sciencein.jmc.2024.681
Copyright (c) 2023 Sulagna Dutta, Pallav Sengupta https://creativecommons.org/licenses/by-nc-nd/4.0
Molecular docking studies of phytocompounds from Artemisia monosperma against ERK2 kinase in lung cancer
Plants contain secondary metabolites with pharmacological properties. The focus is on commercializing natural bioactive compounds. We focused on studying Artemisia monosperma for therapeutic potential against lung cancer using in-silico studies. EGFR/RAS/MAPK signaling induced by various carcinogens is critical in lung cancer development. Many lung cancer patients exhibit constitutive activation of ERK2, making compounds targeting ERK2 in lung carcinogenesis beneficial. Treatment with catechol caused lung cancer cells to be arrested in the G1 phase and reduced protein expression linked to G1-S progression. Artemisia species have various therapeutic uses in traditional medicine worldwide. They possess anti-inflammatory, antitumor, antioxidant, antispasmodic, antimicrobial, insecticidal, antimalarial and antifungal properties. Through molecular docking-based virtual screening, a compound called 4, 6-Dihydroxy-3-(3-Methyl-2-Butenyl)-5-(4-Hydroxy-3-Methyl-2-Butenyl) Cinnamic Acid was identified as the best hit with a MolDock score of −6.96 kcal/mol. This compound was found to be drug-like according to Lipinski's rule of five, and its ADMET features displayed average pharmacokinetic profiles. URN:NBN:sciencein.jmc.2023.591
Copyright (c) 2023 Surya Pratap Gurjar, Arpita Roy, Aaryan Gupta https://creativecommons.org/licenses/by-nc-nd/4.0
In silico screening and molecular docking study of quinoline based compounds with Human kallikrein 7 in complex with 1,4-diazepane-7-one 1-acetamide derivative receptor target for potential antibacterials
The quinolines based drugs and its analogues are widely used as a medicinal drug. In this study, five compounds from quinoline-based pharmaceuticals have been discovered using virtual screening with Autodock software, with binding affinities ranging from 6.6 to 5.4 kcal/mol. The best suitable chemical is levofloxacin, which has a higher drug-likeness and a total drug score of 0.87. Improved receptor (kallikrein 7) Vander-waal bonding with ARG A:50, TRP A:51, LYS A:243, ASN A:239, ASN A:48 is also revealed by levofloxacin docking and bonding studies. Based on the affinity score, levofloxacin was found to have superior pharmacological properties and bonding when compared to other molecules from quinoline-based drugs and kallikrein 7. After thorough in silico research, levofloxacin from quinoline-based medications can be used as a potential treatment target towards development of antibiotic medicine. URN:NBN:sciencein.jmc.2023.585
Copyright (c) 2023 Shivangi Sharma, Yukti Monga, Ashu Gupta, Shivendra Singh https://creativecommons.org/licenses/by-nc-nd/4.0
Pyrazole derivatives affinity to Estrogen receptor Alpha for breast cancer treatment evaluation using molecular docking
After lung cancer, which is the most common cancer overall, breast cancer is the second most common cancer in women. Breast cancer is primarily brought on by 17-estradiol, a key estrogen involved in cell initiation and proliferation and whose effects are controlled by estrogen receptors. The first line of treatment for patients with ER+ breast cancer is endocrine therapy, which comprises the classes of selective estrogen receptor modulators (SERMs), selective estrogen receptor down-regulators (SERDs), aromatase inhibitors (AI), and sulfatase inhibitors. Pyrazole, a useful pharmacophore, exhibits a wide range of biological functions, including anti-cancer activity. In order to boost the number of hits from a high throughput screening, docking research was done on pyrazole derivatives as an estrogen receptor alpha inhibitor. The findings of molecular docking showed that selected Pyrazole derivatives (compound with substituent 4-methyl (2), 4-hydroxy (3), 4-chloro (4), 4-bromo (5), 4-fluoro (6), 4-amino (8), 3-methyl (9), 3-hydroxy (10), 3-chloro (11), 3-bromo (12), and 3-fluoro (13) were found to be potent when compared to standard 4-hydroxy Tamoxifen, well known marketed drug against breast cancer. The lead optimization towards estrogen receptor alpha in this study potentiates the further development of pyrazole derivatives for breast cancer treatment. URN:NBN:sciencein.jmc.2023.590
Copyright (c) 2023 Jyoti Jyoti, Niladry Sekhar Ghosh, Sonia Kamboj, Minky Mukhija https://creativecommons.org/licenses/by-nc-nd/4.0
Molecular docking and dynamic studies of novel phytoconstituents in an investigation of the potential inhibition of protein kinase C- beta II in diabetic neuropathy
Diabetic neuropathy, a debilitating complication of diabetes, necessitates innovative therapeutic interventions targeting Protein Kinase C-beta II (PKC-beta II). This study derives its rationale from the established antioxidant, anti-inflammatory, and hypoglycemic attributes of Piperine, Columbin, Phyllodulcin, Caftaric acid, Esculentin, and Hydrangenol. The primary objective is to computationally unravel the inhibitory potential of these phytoconstituents against PKC-beta II. Methodologically, molecular docking employing AutoDock Vina facilitated the assessment of binding affinities. Swiss ADME and pkCSM platforms were harnessed for ADME attributes and toxicity profiles, ensuring compound safety and absorption. Molecular dynamics simulations via GROMACS ensured the stability of protein-ligand complexes. Calculations of binding free energy, hydrophobic interactions, charge distribution, aromatic character, and Surface Area Solvent (SAS) augmented the evaluation of PKC-beta II inhibitory potential. High-throughput screening, comparing with established inhibitors, further corroborated their promise. In culmination, the computational exploration demonstrates the propitious inhibition potential of the selected phytoconstituents against PKC-beta II, substantiated by favorable binding affinities, robust ADME profiles, and molecular dynamics stability. URN:NBN:sciencein.jmc.2023.589
Copyright (c) 2023 Vishesh Kumar Maurya, Sanjesh Kumar, Mansi Singh, Vikas Saxena https://creativecommons.org/licenses/by-nc-nd/4.0