Potential Anti-SARS-CoV-2 Effects of Gossypol and AT-101: Molecular Docking Study Against Angiotensin Converting Enzyme 2

Abstract

This study explores the potential anti-SARS-CoV-2 effects of gossypol (GP) and its AT-101 derivative through in silico molecular docking simulations. GP and AT-101 are natural and modified compounds, respectively, with promising biological activities. Using Autodock Vina software, molecular docking simulations were performed to assess the binding interactions between GP, AT-101, and the receptor binding domain of angiotensin-converting enzyme 2 (ACE2) which plays a vital role in facilitating viral entry into host cells. The docking results revealed that GP and AT-101 exhibited favorable interactions with ACE2, suggesting their potential as anti-SARS-CoV-2 agents. GP formed seven hydrogen bonds with ACE2, while AT-101 formed eight, indicating more stable binding and superior interaction. However, it is important to acknowledge that these findings are based on in silico modeling and further research is required to validate the antiviral properties of l and AT-101 in vitro and in vivo. Moreover, the long-term safety and efficacy of these compounds for COVID-19 treatment warrant further investigation through clinical trials. In conclusion, this in silico study provides preliminary evidence of the potential anti-SARS-CoV-2 effects of GP and AT-101 by demonstrating their ability to interact with ACE2. However, it is important to acknowledge that these findings are based on in silico modeling and further research is required to validate the antiviral properties of GP and AT-101 in vitro and in vivo.