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...
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: | |
Online Access: | https://www.mdpi.com/1420-3049/27/17/5400 |
Similar Items
-
Virtual Screening in Search for a Chemical Probe for Angiotensin-Converting Enzyme 2 (ACE2)
by: Iryna O. Kravets, et al.
Published: (2021-12-01) -
MOZART, a QSAR Multi-Target Web-Based Tool to Predict Multiple Drug–Enzyme Interactions
by: Riccardo Concu, et al.
Published: (2023-01-01) -
Ginsenoside F1 Protects the Brain against Amyloid Beta-Induced Toxicity by Regulating IDE and NEP
by: Yee-Jin Yun, et al.
Published: (2022-01-01) -
Impact of the angiotensin receptor‐neprilysin inhibitor in clinical diabetes management: Potential benefits and pitfalls
by: Tomoko Kato, et al.
Published: (2023-09-01) -
Amyloid beta and Alzheimer’s Disease: The role of neprilysin-2 in amyloid-beta clearance
by: Robert eMarr, et al.
Published: (2014-08-01)