Molecular Docking Study: Targeting mycobacterium leprae ML2640 Protein Using Active Compounds from Coscinium fenestratum

Year : 2023 | Volume : 01 | Issue : 02 | Page : 21-33

    Reshma P.

  1. Student, Department of Bioinformatics, BioNome, Bengaluru,, Karnataka, India


Objectives: Leprosy is an infectious disease in skin, peripheral nerve and mucosa of upper airway. Around 70% of this infection is caused by Mycobacterium leprae, which was discovered during1873. Multi drug therapy is used for the treatment, still multiple drug resistance and reactions has been reported among patients. Hence, this work focused on identifying bioactive compounds from Coscinium fenestratum that can target mycobacterium leprae ML2640 protein by in-silico approach. Method: In this study, 80 phytocompounds from Coscinium fenestratum were screened against ML2640 proteins of Mycobacterium leprae from PubChem and PDB database were docked using h PyRx tool. Pharmacological studies were analysed using Swiss ADME and ADMET tools by applying Lipinski rule. Results: Molecular docking studies that conducted on seven selected phytocompounds among 80 phytocompound from Coscinium fenestratum, demonstrating their potential binding affinity to inhibit the activity of ML2640, thereby effectively disrupting the survival, virulence, and host infection rate of the target pathogen. Pharmacological analysis utilizing Swiss ADME and ADMET analysis confirmed the drug-like properties of these phytocompounds, Conclusion: This study is highlighting these seven phytocompounds are potential as valuable candidates for further drug development against Mycobacterium leprae infection.

Keywords: Coscinium fenestratum, ML2640, ADME, ADMET, pharmacological analysis, mycobacterium leprae

[This article belongs to International Journal of Genetic Modifications and Recombinations(ijgmr)]

How to cite this article: Reshma P. Molecular Docking Study: Targeting mycobacterium leprae ML2640 Protein Using Active Compounds from Coscinium fenestratum ijgmr 2023; 01:21-33
How to cite this URL: Reshma P. Molecular Docking Study: Targeting mycobacterium leprae ML2640 Protein Using Active Compounds from Coscinium fenestratum ijgmr 2023 {cited 2023 Oct 25};01:21-33. Available from:

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Regular Issue Subscription Original Research
Volume 01
Issue 02
Received August 3, 2023
Accepted September 29, 2023
Published October 25, 2023