Computational Screening of Vitex Negundo Compounds for Potential Arthritis Therapies in India

Year : 2024 | Volume :13 | Issue : 01 | Page : 01-18
By

Ramayanam Navakanth Raju

  1. Assistant Professor Department of Pharmacy, MB School of Pharmaceutical Sciences, Tirupati Andhra Pradesh India

Abstract

Objective: Arthritis, a pervasive medical condition, manifests as inflammation and discomfort within the joints. As of September 2021, arthritis affected an estimated 180 million people in India, making it a substantial public health concern with a considerable impact on individuals’ quality of life and healthcare systems. Therefore, utilizing molecular docking, drug likeness prediction, and ADME analysis, an effort was made to find natural compounds from Vitex negundo, having many medicinal properties in Indian Ayurveda, to avoid the condition. Methodology: The study employed a computational approach to evaluate the inhibitory potential of several phytochemicals on the target proteins 1G0Y (IL-1), 1Alu (IL-6), and 5vqp (TFG B), which were sourced from the PDB database. Docking was carried out systematically using IMPAAT, PubChem, PDB, Open Bable, BIOVIA Discovery Studio Visualizer, PDB sum generate, PyRx, and ADMETlab 2.0 after the removal of the ligands with weak binding and compounds that can disrupt docking. Result: The results of the docking analysis show that the selected ligands possessed improved binding affinities with each of the three target proteins. The statistical distribution of the protein combinations with backbone dihedral angles is shown by a Ramachandran plot. Three compounds from Vitex negundo have been identified through molecular docking studies as having the potential binding affinity to provide anti-inflammatory effect. All three of these compounds were found to be safe and to have drug-like qualities according to the ADMET profile and drug likeness prediction. Conclusion: This computer study examined how Vitex negundo compounds could treat arthritis in India. Our comprehensive molecular docking, drug similarity prediction, and ADME analysis showed that these drugs bound strongly to arthritic target proteins. Lutein and beta-sitosterin showed promise for anti-inflammatory properties, bringing hope for arthritis therapies and enhanced quality of life while relieving India’s healthcare system

Keywords: Arthritis, Vitex negundo, 1G0Y(IL-1), 1Alu (IL-6), and 5vqp (TFG B), luteolin, beta-sitosterin, elixene, molecular docking, ADMET.

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

How to cite this article: Ramayanam Navakanth Raju. Computational Screening of Vitex Negundo Compounds for Potential Arthritis Therapies in India. Research & Reviews : Journal of Computational Biology. 2024; 13(01):01-18.
How to cite this URL: Ramayanam Navakanth Raju. Computational Screening of Vitex Negundo Compounds for Potential Arthritis Therapies in India. Research & Reviews : Journal of Computational Biology. 2024; 13(01):01-18. Available from: https://journals.stmjournals.com/rrjocb/article=2024/view=150390

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Regular Issue Subscription Original Research
Volume 13
Issue 01
Received March 27, 2024
Accepted April 15, 2024
Published April 22, 2024
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