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2023 Volume 14 Issue 4

Flavone Derivatives as Potential Inhibitors of SARS-Cov-2rdrp through Computational Studies


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Abstract

The objective of this study is to identify potential targets within the SARS-CoV-2 RdRp for the discovery of novel inhibitors derived from therapeutic natural compounds sourced from aromatic and medicinal plants. In the course of this study, a library was generated containing five naturally occurring flavone derivatives (4a, 4b, 4c, 4d, and 4e) in conjunction with the standard favipiravir-RTP. The compounds underwent an in-silico methodology involving critical steps, including (a) evaluating ADME parameters and ensuring compliance with Lipinski’s rule of five, (b) conducting molecular docking analysis, and (c) performing a molecular dynamics simulation lasting 100 nanoseconds. The results suggest that the top five compounds displayed a more favorable pharmacological response compared to the standard, presenting promising outcomes without identified limitations. Consequently, two flavone derivatives (4d and 4e) were chosen due to their higher binding energies compared to the reference molecule, exhibiting binding affinities of -7.036 kcal/mol and -7.141kcal/mol, respectively. Subsequently, the stability of these leading compounds bound with SARS-CoV-2 RdRp was validated through molecular dynamics (MD) simulations, revealing a consistent trajectory (RMSD, RMSF) and favorable molecular properties in their interaction profiles. The present study has identified certain compounds sourced from aromatic and medicinal plants that demonstrate in-silico potential against SARS CoV-2 RdRp. These findings indicate their appropriateness for subsequent in vitro and in vivo evaluations as potential candidates for the treatment of COVID-19 patients.


How to cite this article
Vancouver
Merzouki M, Bekkouch A, Alkowni R, Bourassi L, Abidi R, Bouammali B, et al. Flavone Derivatives as Potential Inhibitors of SARS-Cov-2rdrp through Computational Studies. J Biochem Technol. 2023;14(4):74-82. https://doi.org/10.51847/Bo9tanDZ4G
APA
Merzouki, M., Bekkouch, A., Alkowni, R., Bourassi, L., Abidi, R., Bouammali, B., Hammouti, B., Azzaoui, K., Jodeh, S., & Challioui, A. (2023). Flavone Derivatives as Potential Inhibitors of SARS-Cov-2rdrp through Computational Studies. Journal of Biochemical Technology, 14(4), 74-82. https://doi.org/10.51847/Bo9tanDZ4G
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JOURNAL OF BIOCHEMICAL TECHNOLOGY
JOURNAL OF BIOCHEMICAL TECHNOLOGY
Journal of Biochemical Technology is a double-blind peer reviewed International Journal published by the Deniz Publication on behalf of the Biochemical Technology Society, a Registered Charity Organization from India

AREA OF INTEREST
AREA OF INTEREST
new advances in enzymatic and protein mechanims; applied molecular genetics and biotechnology; genomics and proteomics; metabolic; medical, environmental, food and agro biotechnology.

FOCUS AND SCOPE
FOCUS AND SCOPE
Journal of Biochemical Technology provides a publication on all aspects of biochemistry, biotechnology & bioinformatics and applications in biology and medicine. Areas of high interest cover new advances in enzymatic and protein mechanisms; applied molecular genetics and biotechnology; computational biology, genomics and proteomics; metabolic & tissue engineering; medical, environmental, Pharmacy and pharmaceutical chemistry, food and agro-biotechnology.

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This journal provides immediate open access to its content on the principle that making research freely available to the public supports a greater global exchange of knowledge. Keywords include, Biochemical Research: Endo/exocytosis, Trafficking, Membrane Biology, Cell Migration, Cell-Matrix Organelle Biogenesis, Cytoskeleton Proteolysis, Cell Death, Cell Cycle, Cancer, Cell Growth/Death, Differentiation, Drug Targets, Gene Therapy, Models of Disease, Proteomics, Stem Cells, Bioenergetics, Mitochondria, Free Radicals, Redox Signaling, Ion Transport/Channels, Oxidative