In Silico Screening of Phytochemicals of Styrax Benzoin Against the Inflammatory Mediators

Swathy B; Menaka M; Kiran G; Prabhakar Reddy V

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IJCRR - 13(16), August, 2021

Pages: 198-206

In Silico Screening of Phytochemicals of Styrax Benzoin Against the Inflammatory Mediators

Author: Swathy B, Menaka M, Kiran G, Prabhakar Reddy V

Category: Healthcare

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Abstract:

Introduction: Inflammatory mediators are up-regulated during SARS-CoV-2 infection and also during injury and surgery. The wound is categorized as break down or opening of the skin, which could lead to malfunctioning of skin. Many physiological processes, protein targets, and cellular signalling pathways are involved in wound healing. Many inflammatory mediators are produced during injury and inhibition of the negative inflammatory mediators like 1RAK4 and NLRP3 inflammasome plays a key role in the wound healing process. Therefore, it could essential to find therapeutics for inhibiting the signalling pathways responsible for the release of negative inflammatory mediators. However, the conventional approaches to drug development are time-consuming and expensive. Objective: In the present study, we have adopted a computational approach to identify lead molecules from Styrax Benzoinagainst the inflammatory mediators. Method: We have screened ligands from Styrax Benzoin library for their ability to bind and inhibit the two potential inflammatory targets such as IRAK4 (Interleukin-1 Receptor Associated Kinase-4) with Protein Data Bank (6F3I) and innate immune signalling receptor NLRP3 (NOD-, LRR-, and pyrin domain-containing-3) inflammasome with Protein Data Bank (6NPY). Results: We found that p-coumarin cinnamate 6 and coniferyl benzoate 12 could bind at the substrate-binding pocket of inflammatory targets with high binding affinity. Bioavailability properties and Pharmacophore features were also studied. Conclusion: The results suggest that the Phytoconstituents of Styrax Benzoin have the potential to be developed as novel inhibitors of inflammatory mediators. These inflammatory mediators are upregulated during SARS-CoV-2 infections. However, their clinical usage on wound healing is a subject of further investigations and clinical trials.

Keywords: Styrax Benzoin, Inflammatory Mediators, SARS-CoV-2, Wound, 1RAK4, NLRP3 inflammasome

DOI URL: http://dx.doi.org/10.31782/IJCRR.2021.131621

Citation:

Swathy B, Menaka M, Kiran G, Prabhakar Reddy V. In Silico Screening of Phytochemicals of Styrax Benzoin Against the Inflammatory Mediators International Journal of Current Research and Review. 13(16), August, 198-206

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