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

Abstract

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