Computational and experimental insight into antituberculosis agent, (E)-benzyl-2-(4-hydroxy-2-methoxybenzylidene) hydrazinecarbodithioate: ADME analysis

Heliyon

Jewel Hossen¹  Mohammad Abdul Mumit²  Md. Ashraful Alam²  Md. Chanmiya Sheikh²  Tarun Kumar Pal³  Subrata Paul³  Md. Al-Amin-Al-Azadul Islam³ 

[1] Corresponding author.;Technology, Rajshahi, 6204, Bangladesh;;Department of Chemistry, Rajshahi University of Engineering &

关键词: (E)-benzyl-2-(4-hydroxy-2-methoxybenzylidene);    Hydrazinecarbodithioate;    Mass spectra;    Antituberculosis;   

DOI  :  

来源: DOAJ

【 摘 要 】

A new Schiff base, (E)-benzyl-2-(4-hydroxy-2-methoxybenzylidene)hydrazinecarbodithioate (compound 1) has been synthesized and experimentally characterized by the IR, UV-Vis, 1H-NMR and mass spectroscopies. The theoretical study of the synthesized compound was evaluated using the density functional theory (DFT) at B3LYP/6-31G+(d,p) basis set. The electronic absorption spectrum of compound 1 was evaluated using time-dependent density functional theory. Besides, in silico studies were done for the prediction of absorption, distribution, metabolism and excretion profiles of compound 1. According to the result, the theoretical data were well fitted with the experimental values. The studied compound has low chemical reactivity and high kinetic stability. In the molecular electrostatic potential map, the negative and positive potential sites were found around electronegative atoms and hydrogen atoms of compound 1, respectively. The 97.75% Lewis and 2.25% non-Lewis structure were present in the studied molecule. The molecular docking results reveal that compound 1 can be used as antituberculosis agent as compare to ethambutol.

【 授权许可】

Unknown