In Vitro Evaluation of In Silico Screening Approaches in Search for Selective ACE2 Binding Chemical Probes

In Vitro Evaluation of In Silico Screening Approaches in Search for Selective ACE2 Binding Chemical Probes

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...

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Bibliographic Details
Main Authors: Alexey V. Rayevsky, Andrii S. Poturai, Iryna O. Kravets, Alexander E. Pashenko, Tatiana A. Borisova, Ganna M. Tolstanova, Dmitriy M. Volochnyuk, Petro O. Borysko, Olga B. Vadzyuk, Diana O. Alieksieieva, Yuliana Zabolotna, Olga Klimchuk, Dragos Horvath, Gilles Marcou, Sergey V. Ryabukhin, Alexandre Varnek
Format: Article
Language:English
Published: MDPI AG 2022-08-01
Series:Molecules
Subjects:
QSAR modeling
molecular docking
Neprilysin
angiotensin-converting enzyme
selective ACE2 enzyme binding
blood-brain barrier penetration
Online Access:https://www.mdpi.com/1420-3049/27/17/5400

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