Synthesis, crystal structure, molecular dynamics, docking and in-vitro studies of cyclododecanonethiosemicarbazone, a promising anti tuberculosis agent

Jisha George,G. Rathika Nath,Y. Sheena Mary,Y. Shyma Mary,Jamelah S. Al-Otaibi,K. Rajesh

Results in Chemistry（2023）

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摘要

•Cyclododecanonethiosemicarbazone (CDT) was prepared.•Single crystal XRD confirms it to Triclinic crystal system.•Promising antituberculosis action against Mycobacterium smegmatis.•Minimum inhibitory concentration 800 µg/mL.•Hirshfield Surface Analysis and Molecular Docking studies supports experimental studies.

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关键词

Macrocyclic ring structure, Square configuration, Thiosemicarbazone, Cyclododecanone, Hirsfeld studies, Anti-tuberculosis agent

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