Curcumin inhibits spike protein of new SARS-CoV-2 variant of concern (VOC) Omicron, an in silico study

Title

Curcumin inhibits spike protein of new SARS-CoV-2 variant of concern (VOC) Omicron, an in silico study

Creator

Nag A.; Banerjee R.; Paul S.; Kundu R.

Description

Background: Omicron (B.1.1.529), a variant of SARS-CoV-2 is currently spreading globally as a dominant strain. Due to multiple mutations at its Spike protein, including 15 amino acid substitutions at the receptor binding domain (RBD), Omicron is a variant of concern (VOC) and capable of escaping vaccine generated immunity. So far, no specific treatment regime is suggested for this VOC. Methods: The three-dimensional structure of the Spike RBD domain of Omicron variant was constructed by incorporating 15 amino acid substitutions to the Native Spike (S) structure and structural changes were compared that of the Native S. Seven phytochemicals namely Allicin, Capsaicin, Cinnamaldehyde, Curcumin, Gingerol, Piperine, and Zingeberene were docked with Omicron S protein and Omicron S-hACE2 complex. Further, molecular dynamic simulation was performed between Crcumin and Omicron S protein to evaluate the structural stability of the complex in the physiological environment and compared with that of the control drug Chloroquine. Results: Curcumin, among seven phytochemicals, was found to have the most substantial inhibitory potential with Omicron S protein. Further, it was found that curcumin could disrupt the Omicron S-hACE2 complex. The molecular dynamic simulation demonstrated that Curcumin could form a stable structure with Omicron S in the physiological environment. Conclusion: To conclude, Curcumin can be considered as a potential therapeutic agent against the highly infectious Omicron variant of SARS-CoV-2. 2022 Elsevier Ltd

Source

Computers in Biology and Medicine, Vol-146

Date

2022-01-01

Publisher

Elsevier Ltd

Subject

Coronavirus; COVID-19; In silico study; Omicron; Spike-RBD

Coverage

Nag A., Department of Life Sciences, CHRIST (Deemed to be University), Karnataka, Bangalore, 560029, India; Banerjee R., School of Biological and Environmental Sciences, Shoolini University, Himachal Pradesh, Solan, 173229, India; Paul S., School of Biotechnology, Presidency University, Canal Bank Rd, DG Block, Action Area 1D, West Bengal, New Town, 700156, India; Kundu R., Department of Botany, University of Calcutta, West Bengal, Kolkata, 700019, India

Rights

All Open Access; Green Open Access

Relation

ISSN: 104825; PubMed ID: 35508082; CODEN: CBMDA

Format

Online

Language

English

Type

Article

Identifier

https://doi.org/10.1016/j.compbiomed.2022.105552

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