Ivermectin and Doxycycline Combination as a Promising Anti-Viral Drug Candidate: An in-silico and DFT Study

Abstract

AbstractIn the present study, we have described how by using molecular docking and molecular dynamic (MD) simulation studies the combination drug of Ivermectin and Doxycycline can be used as an anti-viral agent. Various possibilities for individual and combination drugs have been explored by medical practitioners/scientists for the remedial purpose of viral infections. 3CLprois the main protease of the virus which plays an essential role in mediating viral replication in the human body. 3CLproprotein can serve as an attractive drug target. In this work, we have studied drug: 3CLprointeractions by in silico molecular docking and MD simulation approaches. Density functional theory was used to establish the chemical reactivity of the drugs individually and in combination. Molecular electrostatic potential (MEP) surfaces and Mulliken charge distribution were used to identify the electrophilic and nucleophilic moieties within the drugs. Common and easily available antiviral drugs Ivermectin, Doxycycline, and their combination have proved their valid candidature to be used as potential drug candidates against infections caused by 3CLpro.