Ontology highlight
ABSTRACT:
SUBMITTER: Kouznetsova VL
PROVIDER: S-EPMC7505060 | biostudies-literature | 2020
REPOSITORIES: biostudies-literature
Kouznetsova Valentina L VL Zhang Aidan A Tatineni Mahidhar M Miller Mark A MA Tsigelny Igor F IF
PeerJ 20200918
Using the crystal structure of SARS-CoV-2 papain-like protease (PL<sup>pro</sup>) as a template, we developed a pharmacophore model of functional centers of the PL<sup>pro</sup> inhibitor-binding pocket. With this model, we conducted data mining of the conformational database of FDA-approved drugs. This search identified 147 compounds that can be potential inhibitors of SARS-CoV-2 PL<sup>pro</sup>. The conformations of these compounds underwent 3D fingerprint similarity clusterization, followed ...[more]