Identification of therapeutic potential phytochemicals against the SARS CoV-2 spike protein of omicron variant by Molecular docking techniques

Abstract

Repeated mutations in the SARS CoV-2 have resulted in the emergence of various life-threatening variants including omicron, triggering a systemic crisis in global human health. Due to the unavailability of any specific antiviral treatment, the effectiveness of the currently available drugs or vaccines against this variant remains doubtful. Phytochemicals from their known medicinal plants were selected with the antiviral, antifungal, anti-inflammatory, and antioxidant properties and screened to study their therapeutic potential and druglikeliness properties. A library of 15 phytochemicals from various medicinal plants was constructed and their binding energies were calculated by docking them against the spike protein of the SARS CoV-2 omicron variant using the AutoDock software. Subsequently, the pharmacokinetic properties like ADME and drug likeliness properties were also calculated. Hydroxychloroquine (HCQ), an antimalarial drug was chosen as the standard in docking analysis, displaying the binding energy of -5.22 kcal/mol whereas, Glycyrrhetic acid showed the highest binding energy with the value of -9.02 kcal/mol. Besides, all these 15 phytochemicals showed higher binding energy (≤ -7.00 kcal/mol) with the better pharmacokinetic properties leading them a viable drug candidate to treat the infection caused by omicron variant.