Quantum Chemical Interaction Analysis between SARS-CoV-2 Main Protease and Ensitrelvir Compared with Its Initial Screening Hit-Reference-Cited by-同舟云学术

Quantum Chemical Interaction Analysis between SARS-CoV-2 Main Protease and Ensitrelvir Compared with Its Initial Screening Hit

Published:2023-04-06 Issue:15 Volume:14 Page:3609-3620
ISSN:1948-7185
Container-title:The Journal of Physical Chemistry Letters
language:en
Short-container-title:J. Phys. Chem. Lett.

Author:

Watanabe Chiduru¹^ORCID,Tanaka Shigenori²^ORCID,Okiyama Yoshio²^ORCID,Yuki Hitomi¹^ORCID,Ohyama Tatsuya³^ORCID,Kamisaka Kikuko¹^ORCID,Takaya Daisuke⁴^ORCID,Fukuzawa Kaori⁴^ORCID,Honma Teruki¹^ORCID

Affiliation:

1. Center for Biosystems Dynamics Research, RIKEN, 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama, Kanagawa 230-0045, Japan

2. Department of Computational Science, Graduate School of System Informatics, Kobe University, 1-1 Rokkodai, Nada-ku, Kobe, Hyogo 657-8501, Japan

3. Frontier Institute for Biomolecular Engineering Research (FIBER), Konan University, 7-1-20 Minatojima-minamimachi, Kobe 650-0047, Japan

4. Graduate School of Pharmaceutical Sciences, Osaka University,1-6 Yamadaoka, Suita, Osaka 565-0871, Japan

Funder

Ministry of Education, Culture, Sports, Science and Technology

Japan Agency for Medical Research and Development

Publisher

American Chemical Society (ACS)

Subject

General Materials Science,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.2c03768

Reference41 articles.

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2. Potential Therapeutic Targets and Vaccine Development for SARS-CoV-2/COVID-19 Pandemic Management: A Review on the Recent Update

3. A tale of two antiviral targets — and the COVID-19 drugs that bind them

4. The SARS-CoV-2 main protease as drug target

5. Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors

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