In silico molecular docking studies of drugs Donepezil and Galantamine towards SARS-CoV-2 main protease (Mpro)

Abstract

Introduction and Aim: COVID-19(Corona viral disease) has caused morbidity and mortality across the globe. In spite of some repurposed drugs and vaccines, researchers are in search of effective treatment against SARS-CoV-2 infection. Donepezil and Galantamine are acetylcholinesterase inhibitor drugs with pharmacological benefit in Alzheimer’s therapy. An effort has been made in this study for in silico evaluation of drugs Donepezil and Galantamine for its antiviral activity against Coronavirus. Materials and Methods: Molecular docking studies of ligands Donepezil and Galantamine were executed by using corona viral Protease (Mpro) protein as a target. Docking study was performed using Autodock 4.2.6 software. The activity of ligands depends on hydrogen bond interactions with active sites of protein of Mpro protein and docking score. Results: Docking studies reveal that the compound Donepezil is well interacted with nonpolar amino acids. The Galantamine molecule has good affinity towards the protein and reveals the docking score of -7.3 kcal/mol. The tight binding of ligands Donepezil and Galantamine to the protein of MPro will stop further replication and transcription of viral proteins. Conclusion: Ligands Donepezil and Galantamine are well engaged with the active site of the main protease (M Pro) of SARS-CoV-2. These compounds can help in novel drug identification towards Covid-19.