Abstract
On November 24, 2021, the SARS-CoV-2 Omicron variant (B.1.1.529) was first identified in South Africa. The World Health Organization (WHO) declared the Omicron as a variant of concern (VoC) because of the unexpected and large numbers of mutations occurred in the genome, higher viral transmission and immune evasions. The present study was performed to explore the interactions of SARS-CoV-2 spike glycoprotein receptor-binding domain (SGp RBD) of the three variants (Omicron, Delta, and WT) with the receptor hACE2. The structural changes occurred in Omicron due to the mutations at key positions improved the ability to mediate SARS-CoV-2 viral infection compared to other VoCs. The phytochemicals limonin and glycyrrhizic acid were docked with the SGp RBD of the variants WT, Delta and Omicron. The computed dock score revealed that limonin and glycyrrhizic acid binds effectively at the SGp RBD of all three variants, and showed almost similar binding affinity at the binding interface of ACE2. Therefore, despite the multiple mutations occurred in Omicron and its viral transmission is comparatively high, the computed binding affinity of the phytochemicals limonin and glycyrrhizic acid supported that the traditional medicines can be useful in formulating adjuvant therapies to fight against the SARS-CoV-2 Omicron.
Keywords: Dynamics simulations; Glycyrrhizic acid; Limonin; Molecular docking; SARS-CoV-2 Omicron.
【저자키워드】 molecular docking, glycyrrhizic acid, Dynamics simulations, Limonin, SARS-CoV-2 Omicron., 【초록키워드】 SARS-CoV-2, viral infection, ACE2, Mutation, Dynamics, Genome, variant, spike glycoprotein, Delta, molecular docking, omicron, variants, binding affinity, hACE2, glycyrrhizic acid, Medicine, South Africa, RBD, SARS-CoV-2 spike glycoprotein, Viral transmission, WHO, B.1.1.529, change, adjuvant therapies, binding, Interaction, Limonin, Health Organization, adjuvant therapy, World Health Organization, domain, multiple mutations, SARS-CoV-2 viral infection, Immune evasions, receptor hACE2, bind, occurred, was performed, supported, multiple mutation, docked, the SARS-CoV-2, 【제목키워드】 SARS-CoV-2, RBD, Interaction, receptor ACE2,