Ontology highlight
ABSTRACT:
SUBMITTER: Rayevsky AV
PROVIDER: S-EPMC9458095 | biostudies-literature | 2022 Aug
REPOSITORIES: biostudies-literature
Rayevsky Alexey V AV Poturai Andrii S AS Kravets Iryna O IO Pashenko Alexander E AE Borisova Tatiana A TA Tolstanova Ganna M GM Volochnyuk Dmitriy M DM Borysko Petro O PO Vadzyuk Olga B OB Alieksieieva Diana O DO Zabolotna Yuliana Y Klimchuk Olga O Horvath Dragos D Marcou Gilles G Ryabukhin Sergey V SV Varnek Alexandre A
Molecules (Basel, Switzerland) 20220824 17
New models for ACE2 receptor binding, based on QSAR and docking algorithms were developed, using XRD structural data and ChEMBL 26 database hits as training sets. The selectivity of the potential ACE2-binding ligands towards Neprilysin (NEP) and ACE was evaluated. The Enamine screening collection (3.2 million compounds) was virtually screened according to the above models, in order to find possible ACE2-chemical probes, useful for the study of SARS-CoV2-induced neurological disorders. An enzymol ...[more]