Investigation of Molecular Docking Of [1,2,4] Triazolo [3,4-B] [1,3,4] Thiadiazole Derivatives with S. Aureus Tar M (PDB ID- 4X6L) Molecular Docking of Thiadiazole Derivatives

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Prerna Chaturvedi
Niharika Gokhale
Shraddha Mahajan
Vristhi Thakur
Shweta Mishra
Sumeet Dwivedi


The molecular docking technique is a crucial tool in computer-assisted drug design, helping to anticipate binding affinity and analyze interactive mode while also significantly lowering research costs. The objective of molecular docking is to prepare ligant-receptor compexes having lower binding free energy. The 1, 2, 4-triazole and 1, 3, 4-triazole families of chemicals are among the most physiologically active, with a wide range of actions. According to a literature review, 1, 2, 4-triazole and 1, 3, 4-triazole thiadiazloes derivatives play an important role as synthetic medicines.The grid.txt data was sent to the configuration file to start the docking operation. Then using command on command prompt the docking was performed and following results was interpreted. The molecular docking study of [1,2,4] triazolo [3,4-b][1,3,4]thiadiazole derivatives with S. aureus Tar M (PDB ID- 4X6L) showed that its derivatives are showing good desirable interactions and favorable poses with lowest binding energy. Among all some of the compounds confirm the biological efficiency, if get synthesized. This leads to the conclusion that some variants could serve as a model for future development.

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