Exploring the Binding Efficacy of Ivermectin Against the Key Proteins of SARS-CoV-2 Pathogenesis: an <i>in silico</i> Approach
Abhigyan Choudhury, Nabarun Chandra Das, Ritwik Patra, Manojit Bhattacharya, Pratik Ghosh, Bidhan Chandra Patra, Suprabhat Mukherjee
Abstract
Aim: COVID-19 is currently the biggest threat to mankind. Recently, ivermectin (a US FDA-approved antiparasitic drug) has been explored as an anti-SARS-CoV-2 agent. Herein, we have studied the possible mechanism of action of ivermectin using in silico approaches. Materials & methods: Interaction of ivermectin against the key proteins involved in SARS-CoV-2 pathogenesis were investigated through molecular docking and molecular dynamic simulation. Results: Ivermectin was found as a blocker of viral replicase, protease and human TMPRSS2, which could be the biophysical basis behind its antiviral efficiency. The antiviral action and ADMET profile of ivermectin was on par with the currently used anticorona drugs such as hydroxychloroquine and remdesivir. Conclusion: Our study enlightens the candidature of ivermectin as an effective drug for treating COVID-19.