The Journal of Phytopharmacology 2023; 12(2):59-69 ;   DOI:10.31254/phyto.2023.12201

Research Article

In silico Evaluation of Indian Medicinal Plants to Find the Potential Remedy for Mycobacterium tuberculosis

C Srinath¹ , T Raja² , V Umabarathi³ , A Logeshwaran² , P Ravikumar²

C Srinath,T Raja,V Umabarathi,A Logeshwaran,P Ravikumar

1. Department of Biotechnology & Bioinformatics, Bishop Heber College, Tiruchirappalli - 620 017, Tamil Nadu, India
2. Iyarvi Research Center for Bioinformatics (IRCB), Erode- 638452, Tamil Nadu, India
3. Iyarvi Research Center for Bioinformatics (IRCB), Erode- 638452, Tamil Nadu, India

*Author to whom correspondence should be addressed.

Received: 1st March, 2023 / Accepted: 26th April, 2023 / Published : 30th April, 2023

Abstract

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Tuberculosis (TB) is a disease caused by Mycobacterium tuberculosis bacterium. The bacterium primarily affects the lungs, but they can also harm other organs. The goal of this study was to identify potential phytocompounds from Indian medicinal plants that could be used to treat Tuberculosis. IMPPAT and the PubChem database were used to determine the 3D structure of phytocompounds. SwissADME was used to test the Lipinski rule of five for all phytocompounds. The target protein's 3D structure was downloaded from the PDB library. PyRx was used to conduct the docking studies, and Discovery Studio 2021 was used to analyse the results. The phytocompounds Diosgenin, Agapanthagenin, and Liquiritic acid showed very strong binding affinity of -9.6, -9.6, and -9.2 Kcal/mol, respectively, according to the results.

Keywords

Mycobacterium tuberculosis, Phytocompounds, Molecular Docking, PyRx, Discovery Studio, ADMET properties

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