Synthesis, crystal structure, molecular dynamics, docking and in-vitro studies of cyclododecanonethiosemicarbazone, a promising anti tuberculosis agent
Introduction:
Recent studies have shown modified cyclobutene derivatives as potent anti-
tubercular agents, and the discovery of drugs against strains of Mycobacterium tuberculosis is still
a crucial challenge in the modern world.
Objective:
The objective of the present study is to design and perform molecular docking studies
and in-silico analysis of some novel cyclobut-3-ene-1,2 Dione derivatives with the aim of creating
new, potential Mtb ATP synthase inhibitors.
Materials and Methods:
The structures of 24 compounds of diamino-substituted cyclobut-3-ene-1,2
Dione derivatives against Mtb ATP synthase were drawn using ChemSketch. Further, molecular
docking and in-silico studies for the prediction of drug-likeness and pharmacokinetic parameters
were carried out.
Results:
The docking studies of the novel compounds were done, and they had a better docking
score with a good binding affinity towards the protein molecule. The synthesized compounds also
comply with the in-silico prediction of drug-likeness and pharmacokinetic parameters and have
shown good activity against Mtb ATP synthase.
Conclusion:
The current study shows that the cyclobut-3-ene-1,2 Dione derivatives can serve as a
better lead molecule against Mtb ATP synthase and can be involved in further drug discovery
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