The Potential role of Procyanidin as a Therapeutic Agent against SARS-CoV-2: A Text Mining, Molecular Docking and Molecular Dynamics Simulation Approach

Nikhil, Maroli; Balu, Bhasuran; Jeyakumar, Natarajan; Ponmalai, Kolandaivel

pA novel coronavirus (SARS-CoV-2) has caused a major outbreak in the human all over the world There are several proteins interplay during the entry and replication of this virus in human Here, we have used text mining andnamed entity recognition method to identify co-occurrence of the important COVID 19 genes/proteins in the interaction network based on the frequency of the interaction Network analysis revealed a set of genes/proteins, highly dense genes/protein clusters and sub networks of Angiotensin converting enzyme 2 (ACE2), Helicase, spike (S) protein (trimeric), membrane (M) protein, envelop (E) protein, and the nucleocapsid (N) protein The isolated proteins are screened against procyanidin-a flavonoid from plants using molecular docking Further, molecular dynamics simulation of critical proteins such as ACE2, Mpro and spike proteins are performed to elucidate the inhibition mechanism The strong network of hydrogen bonds and hydrophobic interactions along with van der Waals interactions inhibit receptors, which are essential to the entry and replication of the SARS-CoV-2 The binding energy calculated (ACE2=-50 21 ± 6 3, Mpro=-89 50 ± 6 32 and spike=-23 06 ± 4 39) through molecular mechanics poisson−boltzmann surface area also confirm the affinity of procyanidin towards the critical receptors /p