In-Silico Characterization, Admet Prediction, And Molecular Docking Studies of Tephrosia Purpurea Against Mycobacterium Leprae
Year: 2025
Type: article
Abstract: Leprosy is a tropical illness that affects millions of people. The current therapy for leprosy comprises a variety of antibacterial medications, including dapsone, clofazimine, and rifampicin, which are identified as bound to Mycobacterium leprae's dihydropteroate synthase. Dapsone is an expensive antibacterial medication with a number of side effects. It is necessary to develop a natural alternative to dapsone and it has fewer to no side effects and less expensive to produce. M. leprae dihydropteroate synthase's three-dimensional protein structure is unknown. Methods: Protein algorithm runs of the target molecule was conducted, as well as protein sequence validation and energy minimization. Phytochemicals with antileprosy properties that were mentioned in the literature were analysed The one's who cleared Therapeutical screens on absorbing, distributed, metabolic, elimination, and toxicology (ADMET) qualities also were submitted to comparing in computational molecular docking studies with dapsone. AutoDock Vina was used for preliminary docking analysis, and the results were confirmed using AutoDock 4.2.6 and SwissDock. Results: Glabratephirin and pongamol It was projected that it would be 10 times safer to administer than dapsone. Glabratephirin and pongamol used to have higher binding affinity than dapsone and formed a stable binding protein, according to in silico docking results. Van der Waals residues containing TYR A:182 and LYS A:181 are valuable binding site byproducts. Conclusion: In silico studies are also needed to prove glabratephirin's antileprosy capabilities over the medication clofazimane..
Author: Abhinav Bais*, Sachin Hiradeve
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W6893280508
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