Ontology highlight
ABSTRACT:
SUBMITTER: Komatsu TS
PROVIDER: S-EPMC7550358 | biostudies-literature | 2020 Oct
REPOSITORIES: biostudies-literature
Komatsu Teruhisa S TS Okimoto Noriaki N Koyama Yohei M YM Hirano Yoshinori Y Morimoto Gentaro G Ohno Yousuke Y Taiji Makoto M
Scientific reports 20201012 1
We performed molecular dynamics simulation of the dimeric SARS-CoV-2 (severe acute respiratory syndrome corona virus 2) main protease (M<sup>pro</sup>) to examine the binding dynamics of small molecular ligands. Seven HIV inhibitors, darunavir, indinavir, lopinavir, nelfinavir, ritonavir, saquinavir, and tipranavir, were used as the potential lead drugs to investigate access to the drug binding sites in M<sup>pro</sup>. The frequently accessed sites on M<sup>pro</sup> were classified based on co ...[more]