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ISSN 2063-5346
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IN SILICO SCREENING OF SULFONAMIDES DRUGS TO INHIBITORS FOR MYCOLIC ACID TRANSPORTER (MMPL3) USING SWISSDOCK SOFTWARE FOR THE THERAPY OF TUBERCULOSIS

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Kavipriyan S, Praveen R
» doi: 10.31838/ecb/2023.12.sa1.348

Abstract

Aim: The research deals with the evaluation of small molecule inhibitors for Mycolic acid transporter (Mmpl3) with respect to its role in tuberculosis using sources derived from sulfonamides. Materials and Methods: The three-dimensional (3D) coordinates of Mmpl3 protein were retrieved from Protein Data Bank (5oeq). The structures of 15 sulfonamide drugs were collected from the NCBI-PubChem compound database. The Molecular docking analysis of Mmpl3 with the derived sulfonamides was performed using swiss Dock software. This software employs an algorithm that generates the output complexes based on the shape complementarity of the biomolecules. The best poses were analysed for non-covalent interactions using the PLIP server. Results: Molecular docking analysis revealed compounds Azulfidine (sulfasalazine), Amaryl (glimepiride), Tikosyn (dofetilide), Flomax (tamsulosin HCl), Imitrex (sumatriptan succinate) could bind Mmpl3 protein with higher affinity, (p=0.6, p>0.05) which appears to be statistically insignificant in comparison with AU1235 and also show similar residue interaction patterns when compared with the known potent mmpl3 inhibitors and would report an affirmative prognostic factor. Conclusion: The identified inhibitor complexes from sulfonamides are expected to bind with Mmpl3 protein with better efficiency in comparison with AU1235, hence they can be further considered for in vivo and in vitro analysis.

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