Virtual Screening of Natural Chemical Databases to Search for Potential ACE2 Inhibitors

• Published in: Molecules (Basel, Switzerland) Vol. 27; no. 5; p. 1740
• Main Author: Yao, Huiping
• Format: Journal Article
• Language: English
• Published: Switzerland MDPI AG 07.03.2022; MDPI
• Subjects: ACE2; Angiotensin; Angiotensin-converting enzyme 2; Angiotensin-Converting Enzyme 2 - antagonists & inhibitors; Angiotensin-Converting Enzyme 2 - metabolism; Binding; Binding Sites; Biological Products - chemistry; Biological Products - metabolism; Biological Products - therapeutic use; Cluster analysis; Coronaviruses; COVID-19; COVID-19 - drug therapy; COVID-19 - virology; Databases, Chemical; Diabetes mellitus; Humans; inhibitor; Inhibitors; Lung cancer; Lung diseases; Molecular Docking Simulation; Molecular dynamics; Molecular Dynamics Simulation; Natural products; Ovarian cancer; Peptidyl-dipeptidase A; Protease Inhibitors - chemistry; Protease Inhibitors - metabolism; Protease Inhibitors - therapeutic use; Protein Binding; Proteins; SARS-CoV-2 - isolation & purification; Severe acute respiratory syndrome; Severe acute respiratory syndrome coronavirus 2; Strong interactions (field theory); Structure-Activity Relationship; Therapeutic targets; Thermodynamics; virtual screening; Viruses; ACE2; natural products; inhibitor; virtual screening; molecular dynamics simulation

The angiotensin-converting enzyme II (ACE2) is a multifunctional protein in both health and disease conditions, which serves as a counterregulatory component of RAS function in a cardioprotective role. ACE2 modulation may also have relevance to ovarian cancer, diabetes, acute lung injury, fibrotic d...