Amit Mohan
ABSTRACT
The angiotensin-converting enzyme 2 (ACE2) is known to be an important drug target for cardiovascular disease (CVD) control. In an attempt to identify ACE2 inhibitors, recently solved high-resolution crystal structures of the apo and inhibitor-bound forms of ACE2 have provided the basis for a docking strategy. In silico ADME/Tox prediction of Losartan analogs satisfied the Lipinski Rule of Five, Ghose, Veber, Egan, and other ADME/Tox parameters. Screened Losartan analogs were docked with binding pocket of ACE2 using molecular docking program, which resulted low binding affinity. The findings of this work affirm the importance of these compounds as potential candidate drugs for CVD and hypertension therapy. In addition, the work also facilitated the study of in vivo and in vitro evaluation for the proposed compounds intended to confirm the computational findings.
Key words: ADME/Tox, Molecular docking, angiotensin-converting enzyme 2, Losartan, Renin-angiotensin system