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Research and Reviews : Journal of Computational Biology Original Research

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

  1. Ramayanam Navakanth Raju Department of Pharmacy, MB School of Pharmaceutical Sciences, Tirupati

Abstract

Objective: Arthritis is a pervasive medical condition that manifests as inflammation and discomfort within the joints. As of September 2021, arthritis has 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, using molecular docking, drug-likeness prediction, and ADME analysis, an effort was made to identify natural compounds from Vitex negundo, which have many medicinal properties in Indian Ayurveda, to avoid this condition.

Methodology: A computational approach was employed 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.

Results: The results of the docking analysis showed that the selected ligands possessed improved binding affinities for each of the three target proteins. The statistical distribution of protein combinations with backbone dihedral angles is shown by a Ramachandran plot. Three compounds from Vitex negundo were identified through molecular docking studies as having a potential binding affinity to provide anti-inflammatory effects. All three 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 can be used to treat arthritis in India. Our comprehensive molecular docking, drug similarity prediction, and ADME analyses showed that these drugs bound strongly to arthritic target proteins. Lutein and beta-sitosterin showed promising anti-inflammatory properties, bringing hope for arthritis therapies and enhanced quality of life while relieving India's healthcare system

Keywords

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