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

molecular docking for antibacterials

Authors

  • Shivangi Sharma Amity University Madhya Pradesh
  • Yukti Monga University of Delhi
  • Ashu Gupta University of Delhi
  • Shivendra Singh Amity University Madhya Pradesh

Keywords:

Quinoline, Binding affinity, Biological activity, Antibiotic, Molecular docking, Molecular modeling, In-silico study, simulations

Abstract

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            

Author Biographies

  • Shivangi Sharma, Amity University Madhya Pradesh

    Department of Applied Chemistry, Amity School of Engineering and Technology

  • Yukti Monga, University of Delhi

    Department of Chemistry, Shyamlal College

  • Ashu Gupta, University of Delhi

    Department of Chemistry, Shyamlal College

  • Shivendra Singh, Amity University Madhya Pradesh

    Department of Applied Chemistry, Amity School of Engineering and Technology

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Published

2023-05-29

Issue

Vol. 3 No. 1 (2023)

Section

Medicinal Chemistry

URN

https://scholar.google.com/scholar?q=urn:nbn:sciencein.jmc.2023.585

License

Copyright (c) 2023 Shivangi Sharma, Yukti Monga, Ashu Gupta, Shivendra Singh

Creative Commons License

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

How to Cite

(1)
Sharma, S.; Monga, Y.; Gupta, A.; Singh, S. 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. J. Mol. Chem. 2023, 3 (1), 585.

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