Inhibiting Property of Phytoconstituents of ‘Aconitum Heterophyllum’ Against Omicron Variant of SARS-CoV-2: Molecular Docking, Molecular Dynamic and MM-GBSA approach

Abstract Omicron’s traces have been found significantly faster than the Delta variant. Persons who already have been vaccinated are also affected by this variant. This shows that vaccines taken to combat COVID-19 are less effective in preventing the Omicron’s transmission. Thus, the identification of effective candidates to fight against Omicron has been the top priority in pharmaceutics. The present study deals with the investigation of the antiviral activities of the phytocompounds of Aconitum heterophyllum against the Omicron variant. The systematic in-silico study done in the paper reveals the good binding of Isoatisine with spike glycoprotein of Omicron. Isoatisine molecule follows most of the pharmacokinetic properties that make it a better drug-like molecule. The computed global reactivity parameters fairly justified the high reactivity of the Isoatisine molecule. This study aims to discover the novel antiviral activity of Isoatisine to counter the Omicron protein. The results of this study can also be considered for experimental validation and clinical trials.