Exploration of In-silico screening of therapeutic agents against SARS-CoV-2

Highlights: • Molecular docking suggested N-arylhydroxamic acids as novel ligands against SARS-CoV-2. • In-Silico characterization shows the drug-receptor interactions. • All the ligands have a good affinity and spontaneity towards the active pocket. • Strong binding of N-Arylhydroxamic acids towards SARS-CoV-2 components observed. In the present investigation, molecular docking studies have been performed using AutoDock Vina to investigate the role of ligand-binding affinity at the hydrophobic pocket of COVID-19. The knowledge of the binding of protein receptors with ligand molecules is essential in drug discovery processes. Hydroxamic acids with reported biological activity, have been investigated for docking to an important target, SARS-CoV-2, in order to predict their therapeutic efficacy. The spike protein of the coronavirus is responsible for the attachment to host cells and a positive-sense single-strand RNA, (+)ssRNA, is a genetic material that can be translated into protein in the host cell. We modeled the structure of SARS-CoV-2 with the ligands, hydroxamic acids. They show binding capability with both, Spike protein and (+)ssRNA. The twain exhibit negative binding energies which signify that reactions are spontaneous, strong, and fast. The present research proposed hydroxamic acids as molecules which can be used for the development of anti-virals therapeutics against SARS-CoV-2.