The role of herbal plants in the inhibition of SARS-CoV-2 main protease: A computational approach

Abstract

COVID-19 has quickly spread across the globe, becoming a pandemic. This disease has a variable impact in different countries depending on their cultural norms, mitigation efforts and health infrastructure. This study aims to assess the herbal plants in the pursuit of potential SARS-CoV-2 Mpro inhibitors using in silico approaches. We have considered 16 extracted compounds of 10 different species of these plants. In order to explain their inhibition properties and chemical reactivity pattern, we have performed the density functional theory based calculations of frontier molecular orbitals, molecular electrostatic potential surface and chemical reactivity descriptors. Our calculated lipophilicity, aqueous solubility and binding affinity of the extracted compounds suggest that the inhibition potentials in the order; harsingar > aloe vera > giloy > turmeric > neem > ginger > red onion > tulsi > cannabis > black pepper. On comparing the binding affinity with hydroxychloroquine, we note that the inhibition potentials of the extracts of harsingar, aloe vera and giloy are very promising. In order to validate this, we have also performed MD simulation and MM-PBSA binding free energy analysis. Therefore, we believe that these findings will open further possibilities and accelerate the works towards finding an antidote for this malady.