Discovery of Nirmatrelvir Resistance Mutations in SARS-CoV-2 3CLpro: A Computational-Experimental Approach-Reference-Cited by-同舟云学术

Discovery of Nirmatrelvir Resistance Mutations in SARS-CoV-2 3CLpro: A Computational-Experimental Approach

Published:2023-11-10 Issue:22 Volume:63 Page:7180-7188
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Havranek Brandon¹²^ORCID,Demissie Robel³⁴,Lee Hyun³⁴^ORCID,Lan Shuiyun⁵⁶,Zhang Huanchun⁵⁶,Sarafianos Stefanos⁵⁶,Ayitou Anoklase Jean-Luc⁷^ORCID,Islam Shahidul M.²⁸^ORCID

Affiliation:

1. Sidney Kimmel Medical College at Thomas Jefferson University, Philadelphia, Pennsylvania 19107, United States

2. ComputePharma, LLC, Chicago, Illinois 60607, United States

3. Department of Pharmaceutical Sciences, College of Pharmacy, University of Illinois at Chicago, Chicago, Illinois 60607, United States

4. Biophysics Core at Research Resource Center, University of Illinois at Chicago, Chicago, Illinois 60607, United States

5. Center for ViroScience and Cure, Laboratory of Biochemical Pharmacology, Department of Pediatrics, Emory University School of Medicine, Atlanta, Georgia 30322, United States

6. Children’s Healthcare of Atlanta, Atlanta, Georgia 30322, United States

7. Department of Chemistry, University of Illinois Chicago, Chicago, Illinois 60607, United States

8. Department of Chemistry, Delaware State University, Dover, Delaware 19901, United States

Funder

National Institute on Minority Health and Health Disparities

National Institute of General Medical Sciences

Center for Clinical and Translational Science, University of Illinois at Chicago

Division of Materials Research

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c01269

Reference64 articles.

1. Could widespread use of antiviral treatment curb the COVID-19 pandemic? A modeling study

2. An orally available Mpro inhibitor is effective against wild-type SARS-CoV-2 and variants including Omicron

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4. An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19

5. Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations

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