Development of a Novel Pharmacophore Model Guided by the Ensemble of Waters and Small Molecule Fragments Bound to SARS‐CoV‐2 Main Protease-Reference-Cited by-同舟云学术

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Development of a Novel Pharmacophore Model Guided by the Ensemble of Waters and Small Molecule Fragments Bound to SARS‐CoV‐2 Main Protease

Published:2021-10-11 Issue:2 Volume:41 Page:2100178
ISSN:1868-1743
Container-title:Molecular Informatics
language:en
Short-container-title:Molecular Informatics

Author:

Kumar Pawan¹,Mohanty Debasisa¹

Affiliation:

1. National Institute of Immunology Aruna Asaf Ali Marg New Delhi 110067 India

Funder

University of Delhi

Publisher

Wiley

Subject

Organic Chemistry,Computer Science Applications,Drug Discovery,Molecular Medicine,Structural Biology

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/minf.202100178

Reference51 articles.

1. Coronavirus biology and replication: implications for SARS-CoV-2

2. Drug Development and Medicinal Chemistry Efforts toward SARS‐Coronavirus and Covid‐19 Therapeutics

3. B. Boras R. M. Jones B. J. Anson D. Arenson L. Aschenbrenner M. A. Bakowski N. Beutler J. Binder E. Chen H. Eng J. Hammond R. Hoffman E. P. Kadar R. Kania E. Kimoto M. G. Kirkpatrick L. Lanyon E. K. Lendy J. R. Lillis S. A. Luthra C. Ma S. Noell R. S. Obach M. N. O’ Brien R. O'Connor K. Ogilvie D. Owen M. Pettersson M. R. Reese T. F. Rogers M. I. Rossulek J. G. Sathish C. Steppan M. Ticehurst L. W. Updyke Y. Zhu J. Wang A. K. Chatterjee A. D. Mesecar A. S. Anderson C. Allerton bioRxiv2020 12.03.409441 DOI:https://doi.org/10.1101/2020.12.03.409441.

4. A Trial of Lopinavir–Ritonavir in Adults Hospitalized with Severe Covid-19

5. Boceprevir, GC-376, and calpain inhibitors II, XII inhibit SARS-CoV-2 viral replication by targeting the viral main protease

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1. Structural and thermodynamic properties of conserved water molecules in Mpro native: A combined approach by MD simulation and Grid Inhomogeneous Solvation Theory;Proteins: Structure, Function, and Bioinformatics;2024-01-11

2. In silico identification and molecular dynamic simulations of derivatives of 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide against main protease 3CLpro of SARS-CoV-2 viral infection;Journal of Molecular Modeling;2023-04-05

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