Computational Exploration of Bhrijraj-Derived Phytochemicals as Potential Anti-Inflammatory Agents: A Molecular Docking Study with Cyclooxygenase-II Complex

Year : 2024 | Volume :13 | Issue : 01 | Page : 13-19
By

Dr. Bhavesh L Dodiya

Janaki H Chauhan

Renish M. Ghetiya

  1. Head of Department Department of chemistry, Shri R. R. Lalan College, Bhuj Gujarat India
  2. Research Scholar Department of chemistry, Shri R. R. Lalan College, Bhuj Gujarat India
  3. Assistant Professor , Department of chemistry, Shri K. V. Parekh Science, Matushri T. K. Parekh Arts & smt. G. S. Parekh Commerce College- Mahuva Gujarat India

Abstract

The molecular docking analysis was meticulously conducted using state-of-the-art computational tools, notably Chimera and Python. These tools were employed to unravel the complex interactions between the identified phytochemicals from Bhrijraj and the target protein, COX-II. The 3D structures of the phytochemicals were prepared with precision using ChemSketch, ensuring accuracy in the subsequent molecular docking simulations. This rigorous approach enhances the reliability and validity of the findings.
This research aims to elucidate the binding affinities of the Bhrijraj-derived phytochemicals to the COX-II complex, shedding light on potential active candidates with anti-inflammatory properties. By understanding the molecular basis of these interactions, novel therapeutic avenues may be explored for the development of more effective anti-inflammatory drugs. The findings of this study not only contribute to our understanding of the molecular mechanisms underlying inflammation but also hold promise for the development of innovative therapeutics in the realm of anti-inflammatory drug discovery.
Ultimately, this research bridges the gap between traditional herbal medicine and modern computational techniques, providing valuable insights into the potential pharmacological applications of natural compounds in treating inflammatory conditions. Such interdisciplinary approaches pave the way for the development of safer and more efficacious therapeutic interventions, addressing the growing need for novel anti-inflammatory agents in clinical practice.
The objective of this research is to employ molecular docking techniques to explore the interactions between potential drug compounds and target proteins, with the aim of identifying novel therapeutic agents for the treatment of a specific disease.

Keywords: Eclipta prostrata, Molecular Docking, Drug Candidates, ADMET Analysis, Phytochemicals, Medicinal Plants, Binding Affinity, Drug Targets, Pharmacokinetics, Toxicology

[This article belongs to Research & Reviews : Journal of Computational Biology(rrjocb)]

How to cite this article: Dr. Bhavesh L Dodiya, Janaki H Chauhan, Renish M. Ghetiya. Computational Exploration of Bhrijraj-Derived Phytochemicals as Potential Anti-Inflammatory Agents: A Molecular Docking Study with Cyclooxygenase-II Complex. Research & Reviews : Journal of Computational Biology. 2024; 13(01):13-19.
How to cite this URL: Dr. Bhavesh L Dodiya, Janaki H Chauhan, Renish M. Ghetiya. Computational Exploration of Bhrijraj-Derived Phytochemicals as Potential Anti-Inflammatory Agents: A Molecular Docking Study with Cyclooxygenase-II Complex. Research & Reviews : Journal of Computational Biology. 2024; 13(01):13-19. Available from: https://journals.stmjournals.com/rrjocb/article=2024/view=150323

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Regular Issue Subscription Original Research
Volume 13
Issue 01
Received February 22, 2024
Accepted March 5, 2024
Published April 2, 2024
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