Discovery of potent inhibitors for SARS-CoV-2's main protease by ligand-based/structure-based virtual screening, MD simulations, and binding energy calculations-Reference-Cited by-同舟云学术

Discovery of potent inhibitors for SARS-CoV-2's main protease by ligand-based/structure-based virtual screening, MD simulations, and binding energy calculations

Published:2020 Issue:40 Volume:22 Page:23099-23106
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Abu-Saleh Abd Al-Aziz A.¹²³⁴^ORCID,Awad Ibrahim E.¹²³⁴^ORCID,Yadav Arpita⁵⁶⁷⁸⁹,Poirier Raymond A.¹²³⁴

Affiliation:

1. Chemistry Department

2. Memorial University

3. St. John's

4. Canada

5. Department of Chemistry

6. University Institute of Engineering & Technology

7. Chhatrapati Shahu Ji Maharaj University

8. Kanpur 208024

9. India

Abstract

Computational investigation of novel inhibitors for SARS-CoV-2 Mpro.

Funder

Natural Sciences and Engineering Research Council of Canada

Science and Engineering Research Board

Memorial University of Newfoundland

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP04326E

Reference66 articles.

1. Clinical Characteristics of Coronavirus Disease 2019 in China

2. Clinical features of patients infected with 2019 novel coronavirus in Wuhan, China

3. SARS — beginning to understand a new virus

4. Research and Development on Therapeutic Agents and Vaccines for COVID-19 and Related Human Coronavirus Diseases

5. An overview of key potential therapeutic strategies for combat in the COVID-19 battle

Cited by 28 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Protein–ligand interactions from a quantum fragmentation perspective: The case of the SARS-CoV-2 main protease interacting with α-ketoamide inhibitors;The Journal of Chemical Physics;2023-06-05

2. Computational insight into structural basis of human ELOVL1 inhibition;Computers in Biology and Medicine;2023-05

3. Sub-pocket-focused designing of tacrine derivatives as potential acetylcholinesterase inhibitors;Computers in Biology and Medicine;2023-03

4. Ligand- and structure-based identification of GPER-binding small molecules;Molecular Simulation;2023-02-17

5. Unveiling the Potentiality of Shikonin Derivatives Inhibiting SARS-CoV-2 Main Protease by Molecular Dynamic Simulation Studies;International Journal of Molecular Sciences;2023-02-04