Effect of Positional Isomerism on Some Alcohol Based Drug towards Anti-Viral Activity against SARS-Cov-2: A Molecular Modeling Based Investigation

The severe acute respiratory syndrome coronavirus 2, better known as COVID-19, has become a major health concern worldwide. It challenged the global healthcare sector like anything. appeared in Wuhan, China, around November 2019, had spread to almost 187 countries due its highly contagious nature. Quarantine, isolation, mask, and other precautionary measures remain sole obliging strategy decline person-to-person transmissions. Amidst pandemic, drug repurposing by identifying therapeutically potent molecule from collection of pre-existing molecules molecular docking DFT methods are certainly fast handy. Herein, this paper is dealing with 5 hydroxy based drugs such 5-isopropyl-2-methylphenol (Carvacrol), 3-isopropyl-6-methylbenzene-1,2-diol, 2-isopropyl-5-methylbenzene-1,4-diol, 5-isopropyl-2-methylbenzene-1,3-diol, 2-isopropyl-5-methylbenzene-1,3-diol discover new possible COVID-19 inhibitors. proteases PDB, e.g., 5r7y used hosts calculate interactions hydroxy-based guests. Our research shows that 5-isopropyl-2-methylbenzene-1,3-diol most active, having binding energy –6.46 kcal/mol against SARS-CoV-2. Hence it assumed increasing number alcohol group make system more preferable towards SARS-CoV-2 protease protein 5r7y. was also observed relative among these alcohol-based further tuned their positional isomerism property.