Drug Repurposing Against Angiotensin‑Converting Enzyme‑Related Carboxypeptidase (ACE۲) Through Computational Approach

Ongoing novel coronavirus (COVID-۱۹) with high mortality is an infectious disease in the world which epidemic in ۲۰۱۹ with human-human transmission. According to the literature, S-protein is one of the main proteins of COVID-۱۹ that bind to the human cell receptor angiotensin-converting enzyme ۲ (ACE۲). In this study, it was attempted to identify the main effective drugs approved that may be repurposed to the binding site of ACE۲. High throughput virtual screening based on the docking study was performed to know which one of the small-molecules had a potential interaction with ACE۲ structure. Forasmuch as investigating and identifying the best ACE۲ inhibitors among more than ۳,۵۰۰ small-molecules is time-consuming, supercomputer was utilized to apply docking-based virtual screening. Outputs of the proposed computational model revealed that vincristine, vinbelastin and bisoctrizole can significantly bind to ACE۲ and may interface with its normal activity.

کلیدواژه ها:

Angiotensin‑converting enzyme ۲ ، computer simulation ، coronavirus disease ۱۹ ، drug repurposing ، high‑throughput virtual screening