Novel Inhibitors of malarial aspartyl proteases, plasmepsin II and IV: In silico design and validation studies

In the dire need of novel inhibitors of enzymes, computational approaches have significantly expedited the drug discovery process. Aspartic protease enzymes of Plasmodium falciparum such as plasmepsin II (PfPlm II) and plasmepsin IV (PfPlm IV) have been recognized as an attractive drug target for antimalarial drug discovery. In line with this, we performed high-throughput screening of 316 novel compounds based on validated pharmacophore i.e., hydroxyethylamine (HEA) and piperazine against both PfPlm II and PfPlm IV. The obtained hit compound-protein complexes were subjected for molecular dynamics (MD) simulations at 200ns and found stable. Thermodynamic energy calculated for the complexes also supported compound’s stability within the binding pocket of plasmepsins. The results of our study strongly support an immediate validation of the virtually screened hits in biological systems.

A comprehensive review on therapeutic properties of Mustard Oil and Olive Oil

Plants and their extracts have been extensively studied for their efficacy in therapeutic applications. Their Essential Oils (EOs) are responsible for the majority of biological properties such as anticancer, antibacterial and antimicrobial, antioxidant, anti-inflammatory, and cardio-protective. The utilization of natural compounds is gaining a lot of attention these days. These oils act as natural alternatives to the modern medical system to cure the illness that occurs in the biological system. This review provides an overview of the impact of the two most important plant-based oils: Mustard oil and Olive oil, the role of their components in different biological activities leading to their therapeutic applications. Their intake provides health benefits by controlling the symptoms of the diseases that involve cancer, bacterial infections, inflammation, cardiovascular, and some other common diseases. Most of the results come from in vitro and in vivo studies. However, their use in clinical studies is very little known.

Author Guidelines for Journal of Molecular Chemistry

The Authors need to submit
> a ‘manuscript file’ (word file). Manuscript file should contain text and figure at appropriate positions (figures/graphs/chem structures/tables should not be placed in the end of file; all these should be at appropriate positions in text). Manuscript file should preferably be in journal article template.
> The supplementary data files (if any) should be submitted as a separate file.
> A list of suggested reviewers (MS-excel file) in the format (provided below) need to be provided.

Cover letter

Authors may provide a cover letter indicating rational of their work. Cover letter should be provided on the first step of submission in “Comments for Editor’ box.

Graphical Abstract

Authors need to submit a graphical abstract highlighting the contents of manuscript. The guidelines for graphical abstract preparation and submission are available on this link. The graphical abstract should be submitted in image format separately and also be included in the main manuscript file.

Manuscript

Manuscript should include Title, Author (s), Affiliation (complete name of institutions), Abstract, 5 Keywords, (other sections like Introduction, Results and discussion, conclusion, experimental procedures in the main body text of manuscript could be used for full paper article), acknowledgment and references in the listed order. Short communications need not to be arranged in different sections.
Bibliography: Authors may use the ScienceIn journals references format (given below) OR any other format for citations/references (sequential numbered) that is used in any of international Chemistry journals (ACS journals, RSC Journals, Thieme, Wiley etc.). The ScienceIn journals style have citations in sequential superscript number place after any punctuation such as for articles,1 theses,2 books,3,4 and patents,5 and references should be formatted as shown
1. R. Ping, M. Laura, P.S. Mario. Title of the journal article should be included here. Int. Lett.Org. Chem. 1996, 61, 4439–4449.
2. B.K. Sharma. Ph.D. Dissertation, Thesis Title, Cornell University, 1995.
3. R. Hussain, D. Shinkoi. Title of book like Synthesis and application of ionic liquid, John Wiley & Sons: New York, 2010.
4. R.S. Buchanod, D.K. Reddy. In Selective Organic Transformations; T.R. Thyagarajan, Ed.; Integrated science: New York, 2002; Vol. 2, pp 1–95.
5. G.L. Loyale, U.S. Patent 5 934 456, 1998; Chem. Abstr. 1998, 65, 2870.

Citation Manager style files: Authors are highly encouraged to use the citation manager programs for citing and formatting the references. Authors may use Mendelay, Zotero, Paper 2 or Endnote program. If you are using any of these citation manager program for Bibliography (References and Notes), then you can download citation style file for journal (common for all ScienceIn journals):

Mendelay, Zotero, Paper 2 style file: ScienceIn Journals CSL style file

Authors can directly add the styles to Zotero and Mendeley, follow the below steps:
Zotero: Open Zotero desktop > Edit (top menu)> Preferences > Cite (menu in new opened small window) > Get additional styles.. (click this link below the list of styles) > in new opened window – search the term ‘Integrated Science’ in search box and then click on ‘Integrated Science Publishing Journals’ link > style file will download > Open the file with Zotero desktop and use (this style is common for all ScienceIn Journals).
Mendeley: Open Mendeley desktop > View (top menu) > Citation Styles > More styles.. > go to tab ‘Get more styles’ (in new opened window) > search for the term ‘Integrated Science’ in search box and then click on ‘install’ adjacent to ‘Integrated Science Publishing Journals’ list > style file will be installed > then click on ‘Use this style’ from the installed styles tab and use (this style is common for all ScienceIn Journals).

Endnote style file: ScienceIn Journals Endnote style file

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Authors need to submit article manuscript through journal website. Register by following link ‘Register’ on journal site (make sure to mark checked the options Author and reviewer while registering for journal). On login, you will find ‘new submission’ link in your panel page.
Reviewers details should be provided in excel file. Download the following excel file

and submit while submitting manuscript. Journal uses ‘open reviewing’ of submissions, this file is required for review processing of article.

For review purpose, author can submit the manuscript as outlined above. However, Authors are advised to prepare their manuscript according to journal article template (provided below) as it progress towards acceptance. On acceptance of manuscript, authors must need to supply their manuscript in Article template (if they have not already submitted in template). If you face difficulty in preparing manuscript according to template, then you can check the video instructions provided on https://pubs.thesciencein.org/manuscript-conversion-in-journal-article-template-instructions/ 

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On acceptance of manuscript, Authors are required to submit revised manuscript in journal articles template (If authors wish, they are free to submit their manuscript in journal article template while submitting first time).

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Declaration of Conflict of Interest

Authors should mention any conflict of interest in the work submitted to Journal of Molecular Chemistry. The statement about conflict of interest may be mentioned in the ‘Letter to editor’ or placed in the manuscript after acknowledgement section.

Ethical Uses Declaration:

If the manuscript report the experimentation on animals (including clinical trials on human beings), then declaration about ethical way handling of animals and about keeping the complete privacy of human identity (in case of clinical trials) must be mentioned in the manuscript.

Helsinki Declaration (contents from NIH-NLM): When reporting experiments on human subjects, authors should indicate whether the procedures followed were in accordance with the ethical standards of the responsible committee on human experimentation (institutional and national) and with the Helsinki Declaration of 1975, as revised in 2000 (5). If doubt exists whether the research was conducted in accordance with the Helsinki Declaration, the authors must explain the rationale for their approach, and demonstrate that the institutional review body explicitly approved the doubtful aspects of the study. When reporting experiments on animals, authors should be asked to indicate whether the institutional and national guide for the care and use of laboratory animals was followed.

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2021 Reviewers Chemical Biology Letters

The list of reviewers for Chemical Biology Letters. The names of selected reviewers who showed reservation in displaying their name on this page have been omitted from this list.

Dr. Vu Duc Canh
University of Tokyo
Dr. Almando Geraldi
Universitas Airlangga
Dr. Brijesh Rathi
University of Delhi
(4 articles)
Dr. Kavindra Kumar Kesari
Aalto University, Espoo, Finland
Dr. Manoj K. Tripathi
Central Institute of Agricultural Engineering
Dr. Sumit Kumar
DCR University of Science and Technology
(7 articles)
Dr Elif Sahin
Yeni Yüzyil Üniversitesi, Turkey
(2 articles)
Dr. Sobhana Sahoo
Vidyasagar College for Women, University of Calcutta
(3 articles)
Dr. Pallav Sengupta
MAHSA University, Malaysia
(7 articles)
Dr. Prasenjit Chaudhuri
Sister Nivedita Government Degree College
(2 articles)
Dr. Sermin Bicer
Yeni Yüzyil Üniversitesi, Turkey
(2 articles)
Dr. Koushik Bhattacharya
Rungta College of Dental Science and Research
Dr. Kesab Raj Joshi
Tribhuvan University
Dr. Varsha Mehra
Shaheed Rajguru College of Applied Sciences for Women, University of Delhi
Dr. Sulagna Dutta
MAHSA University, Malaysia
(5 articles)
Dr. Indrakant Singh
Deshbandhu College, University of Delhi
Dr. Beena Negi
University of Delhi
Dr. Manisha Khatri
Shaheed Rajguru College of Applied Sciences for Women, University of Delhi
Prof. Anil Kumar
Birla Institute of Technology and Science
Dr. Suresh Dua
Kurukshetra University
Prof. Rambir Singh
Mizoram University
Prof. Sujata Mishra
Siksha’O’Anusandhan University
Dr. Pooja Singh
University of Delhi
Prof. Tulay Irez
Yeni Yüzyil Üniversitesi, Turkey
Dr. Suvendu Ghosh
Post Graduate Department of Physiology, Hooghly Mohsin College
Dr. Arijit Chakraborty
The Assam Royal Global University
Prof. Ajaikumar Kunnumakkara
Indian Institute of Technology Guwahati
Dr. Helen Antony
University of Kerala
Dr. Chai Theam Ooi
MAHSA University, Malaysia
Dr. Anand Dev Tiwari
Cleveland Clinic Foundation, USA
Dr. Ajmer Singh Grewal
Guru Govind Singh College of Pharmacy
Dr. Rajiv Kharab
Amity University, Noida
Dr. Poonam
Miranda House, University of Delhi
(3 articles)
Dr. Amit K. Kushwaha
Indian Institute of Science Education and Research Bhopal
Dr. Ajay Kumar
Banaras Hindu University
Dr. Kuldeep Singh
Maharshi Markandeshwar University
Prof. Rajiv Dahiya
The University of West Indies
Dr. Shaoyong Ke
National Biopesticide Engineering Research Institute, China
Dr. Gauravi Deshpande
Digital Imaging Core,
Lerner Research Institute, Cleveland
Dr. Ronaldo Nascimento de Oliveira
Federal Rural University of Pernambuco (UFRPE), Brazil
Baoen Chen, PhD
Life Sciences Institute,
Zhejiang University, China
more to be updated

CANCER BIOLOGY: Advances and Challenges

A special thematic issue meant to cover latest research work related to tumor-genesis, invasion, metastasis, genomic and epigenomic attributes of tumors, cancer as systemic disease, successful interventions in prevention, diagnosis, therapeutic, care and future scope for control of cancer.

The global population health status indicates the rapid increase in the incidence of cancer, the leading ailment responsible for high mortality rates. A surge in cancer cases has been observed due to various reasons such as lifestyle related behaviors, carcinogenic exposures, occupational hazards and genetic epidemiology. This makes cancer literacy and knowledge an important step against cancer. Taking the various issues into consideration, we need to define a roadmap towards effective programs for comprehensive cancer control and awareness. Cancer awareness makes early detection of cancer that further helps in the management and treatment. The awareness also paves a path towards prevention of cancer by living a healthy lifestyle. The aim of the conference is to understand the latest successful interventions in prevention, diagnosis, timely-accessed treatment, care and control of cancer. Now, the time is to unite and stand against the global cancer burden and to move towards the advancement of global cancer control that leaves no one behind.

The University of Delhi, Deshbandhu College ( https://www.deshbandhucollege.ac.in/) hosted a 3-day International Conference on “CANCER BIOLOGY: Advances & Challenges” https://sites.google.com/db.du.ac.in/health-2021 on 11-13 Nov 2021 with aim towards a global collaboration between scientists, research scholars and students working on various aspects of cancer biology from different research organizations, medical institutions and reputed Universities, to share their ideas and discuss the possible solutions. The selected full-length articles from speakers, participants and other scholars will be published in special thematic issue.

This issue will provide the information about recent research advances related to the cancer biology including the molecular advances and challenges. The goal of cancer research is to develop safe and effective methods to prevent, detect, diagnose, treat, and therapeutic the diseases. This aims to strengthen the action and impact of the cancer research on national, regional and international scales through its advancement which spans the full spectrum of cancer – from prevention and treatment to palliative care.

Themes

  • Cancer Epidemiology and Health Outcomes 
  • Cancer Genetics 
  • Carcinogenic Exposure 
  • Computational Oncology 
  • Metastasis and Drug Resistance 
  • Cancer Diagnosis, Therapy and Treatment 
  • System Biology
  • Other related themes

Editors

 Important Dates

Full Article Submission date- December 30, 2021
Issue completion date – February 28, 2022

Submission

Interested scholars should submit their article (prepared according to author guidelines in the journal article template) on the journal site https://pubs.thesciencein.org/journal/index.php/cbl  (Or on http://pubs.iscience.in/journal/index.php/cbl )

(In cover letters to editor mention that article is for consideration in special issue). Authors can also submit their article manuscript directly to guest editors for preliminary editorial processing.

Clinical status of potential drugs used for COVID-19 treatment and recent advances in new therapeutics – A review

COVID-19, a perilous disease caused by SARS-CoV-2, has brought a massive damage to humankind, and turned into a global catastrophe. It was first reported in Wuhan, China in December 2019 and since then has been a constant source of worry for the scientists and the medical world, due to the carnage it has caused globally. Extensive clinical studies are being carried to explore drug therapy and prophylaxis to combat this pestilence.  It is still an excessively big challenge for the scientists and pharmacological industry to develop potential drugs for the treatment of this deadly virus. At present though no specific drug has been identified as a perfect cure for this zoonotic disease, medical practitioners are using the therapy of repurposing of drugs for the treatment. Systemic research was carried out through e-resources to identify drugs for the treatment of COVID-19. A recent proposal of 2-DG drug as a cure for COVID-19 has also been discussed in this review.

Testosterone in the pathogenesis of tuberculosis

Tuberculosis is a leading cause of death from infectious diseases worldwide with more than 1.5 million deaths occurring annually. Males have been known to be more susceptible to tuberculosis than females. Sex hormones could be an important factor governing this gender bias. Here, we discuss the evidence that testosterone may be a crucial factor in male susceptibility to tuberculosis considering that testosterone impairs important factors which have a significant bearing on the outcome of tuberculosis. We also discuss possible underlying mechanisms through which testosterone modulates the immune response that is necessary for host resistance to tuberculosis. We discuss various models that have helped to uncover the role of testosterone in the outcome of infection by M. tuberculosis. Studying the role of testosterone on the various components that constitute the immune response to the disease have provided valuable insights into the sexual dichotomy observed in male bias in tuberculosis morbidity.

A comparative study of isothermal nucleic acid amplification methods for SARS-CoV-2 detection at point-of-care

COVID-19, caused by the novel coronavirus SARS-CoV-2, has put most of the world under lockdown. Despite approved vaccines, COVID-19 cases, hospitalizations, and deaths have remained on the rise. Rapid diagnosis and necessary public health measures are still key parts to contain the pandemic. Here, the colorimetric isothermal nucleic acid amplification tests (iNAATs) for SARS-CoV-2 detection based on loop-mediated isothermal amplification (LAMP), cross-priming amplification (CPA), and polymerase spiral reaction (PSR) were designed and compared in performance for the first time. The findings showed that, for the detection of SARS-CoV-2 genomic-RNA, LAMP outperformed both CPA and PSR, exhibiting the limit of detection (LOD) of roughly 43.14 copies/reaction. The results can be read with the naked eye within 45 minutes, without cross-reactivity to closely related coronaviruses. The direct detection of SARS-CoV-2 RNA in simulated specimens by iNAATs was also successful. Additionally, the lyophilized reagents for LAMP reactions maintained the sensitivity and LOD of the liquid assays. The colorimetric LAMP assay was validated using clinical samples, showing 98.1% sensitivity and 100% specificity upon using extracted samples and 82.4% sensitivity and 86.2% specificity upon using unextracted specimens. The results indicate that the direct colorimetric LAMP assay developed is highly suitable for detecting SARS-CoV-2 at point-of-care.

Immunoendocrine regulation of energy homeostasis and male reproduction

Human reproductive system involve a number of intricate complex interconnected physiological metabolic pathways and metabolites with involvement of overall health of different body organs. Overall health alterations mediated physiological conditions such as obesity, diabetes etc. bring about additional variations in expression and presence of metabolic constituents including kinases, hormones, proteins, peptides. The detailed analysis of various molecules like endocrine hormones, neuropeptides, immunity and inflammation associated kinases and proteins that have an end effect in cells and tissues, and might be playing a role in impacting male reproduction have been deliberated here. A deliberative collection of obesity and infertility related molecules including endocrine hormones, cytokines, adipokines, adiponectin, resistin, visfatin, ghrelin, orexins, leptin, adropin, chemerin, along with diabetes and age related physiological impact analysis on male reproductive system have been included in this selective compilation. An in-depth understanding of changes and introduction of new intermediate molecules for regulation of physiological phenomena like energy homeostasis in obesity regulation and their interlinked associated impact on the male fertility potential would provide a reflection for possible development of new therapeutics.

Resistin and visfatin: ‘connecting threads’ of immunity, energy modulations and male reproduction

Adipokines, mostly produced by white adipose tissues, have been established to be endocrine factors which are also essential in energy homeostasis. More recently, their contribution in fertility regulation has been recommended. Resistin as well as visfatin are unique adipocyte-derived signaling chemicals whose expressions enhance in advanced obesity and are implicated in insulin resistance as well as type-2 diabetes. They are also found to be immune modulators and may participate in aggravating inflammatory responses which may partly explain obesity-mediated systemic inflammation. They are yet much less explored adipokines with potential to regulate metabolic rate, immune homeostasis as well as fertility. These adipokines are shown to be expressed in the hypothalamus in an area in charge of energy balance. Evidence suggest that they can potentially affect the hypothalamo-pituitary-gonadal (HPG) axis thereby modulating reproductive functions. They are also found to be expressed highly by the testes. In rodents, resistin and visfatin may positively modulate Leydig cell number and steroidogenesis. Additionally, visfatin exists in the human spermatozoa and may play role in the sperm maturation. However, reports on the impact of resistin and visfatin on human male fertility are inconsistent. In this article, we review the available literature on the role resistin and visfatin on male reproduction and integrate the mechanisms to discuss if they act as sensor for body energy dyshomeostatis and modulate male reproductive functions as per the metabolic status.