Design of Angiotensin‐converting Enzyme 2 (ACE2) Inhibitors by Virtual Lead Optimization and Screening

• DOI: 10.1002/jccs.201200079
• Publication Date: 2012-07-23T08:35:27Z
• Authors: Juan E. Torres; Rosa Baldiris; Ricardo Vivas‐Reyes
• Keywords: Lead compound

Abstract A group of presumed drug‐like molecules that possess high in silico affinity for angiotensin‐converting enzyme 2 were computationally designed. This is a promising new target both cardiorenal disease and some coronavirus infections. set substrate analogous optimized by means the LeapFrog module SYBYL package. Later, Molinspiration Molsoft used screening out compounds with low oral bioavailability. Similarly, OSIRIS was having serious side effects. At end several stages screening, seven candidates to anti‐viral drugs fulfiling all evaluated criteria obtained. They are amenable future studies vitro vivo . These designed ligands finally Quantitative Structure Activity Relationship studies. 21 carry qsar models. Fom these four taken as external sets yielding models q = 0.652 r 0.962 values.