Year :
2024
| Month :
April
| Volume :
18
| Issue :
4
| Page :
DC10 - DC13
Molecular Docking Study on Phytochemicals of Alpinia galanga and Their Derivatives as Inhibitors of β-Ketoacyl Reductase (MabA) of Mycobacterium Tuberculosis: An In-silico Study
Palaneswamy Savetha, Ethirajulu Premalatha, Tanjavur Kaderesan Veerappan Sharavanan, Belukurichi Sadasivam Sangeetha, Iyanar Kannan
1. Assistant Professor, Department of Microbiology, Tagore Medical College and Hospital, Chennai, Tamil Nadu, India.
2. Professor, Department of Microbiology, Tagore Medical College and Hospital, Chennai, Tamil Nadu, India.
3. Professor and Head, Department of General Medicine, Tagore Medical College and Hospital, Chennai, Tamil Nadu, India.
4. Associate Professor, Department of Pathology, Tagore Medical College and Hospital, Chennai, Tamil Nadu, India.
5. Associate Professor, Department of Microbiology, Tagore Medical College and Hospital, Chennai, Tamil Nadu, India.
Correspondence Address :
Belukurichi Sadasivam Sangeetha,
6094, Sobha Meritta, Vandalur Kelambakkam Road, Pudupakkam, Chennai-603103, Tamil Nadu, India.
E-mail: drsangeethabs@gmail.com
Abstract
Introduction: Tuberculosis (TB), an infectious disease caused by the bacterium Mycobacterium Tuberculosis (MTB), continues to be a global health problem. Alpinia galanga (Linn.) of the Zingiberaceae family has antitubercular properties, and their mode of action in in-vitro as well as in-vivo conditions is well established. This knowledge of the active phytochemicals of Alpinia galanga has been utilised to identify new potent drugs for MTB.
Aim: To perform molecular docking studies of various phytochemicals of Alpinia galanga and their derivatives with β-ketoacyl reductase (MabA) of MTB.
Materials and Methods: The present study is an in-silico study conducted in the Bioinformatics facility of the Central Research Laboratory of Tagore Medical College and Hospital, Chennai, Tamil Nadu, India from November 2022 to April 2023. The receptor protein was downloaded from the Research Collaboratory for Structural Bioinformatics (RCSB) database. The phytochemicals in. sdf format were downloaded from the PubChem database. The derivatives were prepared by Chemsketch software. Docking was performed using AutoDock Vina with PyRx as the GUI (Graphical User Interface). Post-docking analysis was performed in LigPlot+.
Results: Phytochemicals from Alpinia galanga were obtained from the PubChem database and docked with MabA of MTB. The derivatives were further subjected to docking analyses. From the docking study, two molecules, namely, (1E,6Z)-2,4-diamino-6-fluoro-1,7-bis(4-hydroxyphenyl)-1-sulfanylhepta-1,6-diene-3,5-dione and (2E,6Z,10E)-2,6,9,9-tetrakis(hydroxymethyl)cycloundeca-2,6,10-trien-1-one-ethane (1/1), were found to have good binding energy values.
Conclusion: The present study helped us find drug-like molecules that can inhibit the MabA of MTB. Two compounds derived from the phytochemicals of A. galanga were found to have an effective binding capacity to the drug target in-silico. Hence, the outcome of present study has provided a therapeutic strategy for TB, especially for strains of MTB that are drug-resistant.
Keywords
Antimicrobial activity, Drug resistance, Mycolic acids
DOI and Others
DOI: 10.7860/JCDR/2024/67937.19242
Date of Submission: Oct 07, 2023
Date of Peer Review: Dec 02, 2023
Date of Acceptance: Feb 13, 2024
Date of Publishing: Apr 01, 2024
AUTHOR DECLARATION:
• Financial or Other Competing Interests: None
• Was Ethics Committee Approval obtained for this study? No
• Was informed consent obtained from the subjects involved in the study? No
• For any images presented appropriate consent has been obtained from the subjects. NA
PLAGIARISM CHECKING METHODS:
• Plagiarism X-checker: Oct 08, 2023
• Manual Googling: Dec 13, 2023
• iThenticate Software: Feb 12, 2024 (18%)
ETYMOLOGY: Author Origin
EMENDATIONS: 6
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