ISSN 2063-5346
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Vineeth Chandy, D. Visagaperumal
» doi: 10.31838/ecb/2023.12.si6.239


[1,3,4]thiadiazolo[2’,3’:2,3]imidazo[4,5-b]quinoxaline are an important class of heterocyclic compounds that possess interesting biological activities like antimicrobial, antitubercular, antitumor, etc. Docking studies are proved to be an essential tool that facilitates the structural diversity to be harnessed in an organized manner. The objective of this study is to evaluate in silico antimycobacterial activity of some [1,3,4]thiadiazolo[2’,3’:2,3]imidazo[4,5-b]quinoxaline derivatives by using CLC Drug Discovery Workbench Software. For all ligands, docking studies were carried out and their scores were compared with the standard drug, Rifampicin. For the prediction of the most possible type of interaction, the binding affinities, and the orientations of the docked ligands at the active site of the target protein, the docking studies have been carried out. The results obtained are preliminary and experimental evaluation has to be carried out in near future. Various online tools, databases, and software were used for this in silico studies. The proposed approaches were PDB, Molinspiration, Chemsketch, PyRx software, and many more. The binding scores were retrieved by PyRx software and no tumorigenicity, mutagenicity was there, and all parameters were in the desired range. The compounds used as ligands have shown energy minimization and can be further used as optimization, simulation, and in vitro and in vivo experimental validation.

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