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. 2024 Apr;125(4):e30538.
doi: 10.1002/jcb.30538. Epub 2024 Feb 18.

Identification of putative antiviral bioactive compounds derived from family Asteraceae: An in silico approach

Swati Srivastava  1 , Mohd Shahnawaz Khan  2 , Saheem Ahmad  3 , Amit Dubey  4   5 , Vijay Laxmi Saxena  6 , Mohammad Haneef  7
Affiliations

Identification of putative antiviral bioactive compounds derived from family Asteraceae: An in silico approach

Swati Srivastava et al. J Cell Biochem. 2024 Apr.

Abstract

This computational study investigates 21 bioactive compounds from the Asteraceae family as potential inhibitors targeting the Spike protein (S protein) of SARS-CoV-2. Employing in silico methods and simulations, particularly CDOCKER and MM-GBSA, the study identifies two standout compounds, pterodontic acid and cichoric acid, demonstrating robust binding affinities (-46.1973 and -39.4265 kcal/mol) against the S protein. Comparative analysis with Favipiravir underscores their potential as promising inhibitors. Remarkably, these bioactives exhibit favorable ADMET properties, suggesting safety and efficacy. Molecular dynamics simulations validate their stability and interactions, signifying their potential as effective SARS-CoV-2 inhibitors.

Keywords: Asteraceae; CDOCKER; MM‐GBSA; S protein and SARS‐CoV‐2; molecular dynamics simulation.

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REFERENCES

    1. Ul Qamar MT, Alqahtani SM, Alamri MA, Chen LL. Structural basis of SARS‐CoV‐2 3CLpro and anti‐COVID‐19 drug discovery from medicinal plants. J Pharm Anal. 2020;10(4):313‐319.
    1. Singh R, Bhardwaj VK, Sharma J, Kumar D, Purohit R. Identification of potential plant bioactive as SARS‐CoV‐2 spike protein and human ACE2 fusion inhibitors. Comput Biol Med. 2021;136:104631. doi:10.1016/j.compbiomed.2021.1046310
    1. Singh R, Bhardwaj VK, Purohit R, et al. Potential of turmeric‐derived compounds against RNA‐dependent RNA polymerase of SARS‐CoV‐2: an in‐silico approach. Comput Biol Med. 2021;139:104965.
    1. Tiwari U, Bano A, Ahmad Khan MK. A review on the COVID‐19: facts and current situation. NeuroPharmac J. 2021;6:180‐191.
    1. Malik YS, Ansari MI, Kattoor JJ, et al. Evolutionary and codon usage preference insights into spike glycoprotein of SARS‐CoV‐2. Brief Bioinf. 2021;22(2):1006‐1022.

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