Amit Mohan
ABSTRACT
The angiotensin-converting enzyme 2 (ACE2) is an important drug target for treating hypertension, heart, lung, and kidney disease. A similar human ACE homolog, named ACE2 has recently been identified and found to be an important new target for cardiorenal disease. We tried a ligand based approach to identify novel potent and selective ACE2 inhibitors. The computational prediction of screened quinapril analogs in ADME/Tox showed excellent pharmacokinetic properties with high gastrointestinal uptake, oral bioavailability, and less toxicity. Further, screened analogs of quinapril were docked using molecular docking program within binding pocket of ACE2 which resulted in low binding affinities. The outcome of this work confirms the importance of these analogs as promising drug candidates for the treatment of hypertention and cardiovascular diseases. Moreover, the finding allows for further development and synthesis of more active drug candidates by medicinal chemists and pharmaceutical scientists.
Key words: Molecular docking, angiotensin converting enzyme 2, RAS, quinapril, ADME/Tox