Pal Tarun Kumar, Mumit Mohammad Abdul, Hossen Jewel, Paul Subrata, Alam Md Ashraful, Islam Md Al-Amin-Al-Azadul, Sheikh Md Chanmiya
Department of Chemistry, Rajshahi University of Engineering & Technology, Rajshahi, 6204, Bangladesh.
Department of Chemistry, University of Rajshahi, Rajshahi, 6205, Bangladesh.
Heliyon. 2021 Oct 19;7(10):e08209. doi: 10.1016/j.heliyon.2021.e08209. eCollection 2021 Oct.
A new Schiff base, ()-benzyl-2-(4-hydroxy-2-methoxybenzylidene)hydrazinecarbodithioate (compound ) has been synthesized and experimentally characterized by the IR, UV-Vis, H-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 was evaluated using time-dependent density functional theory. Besides, studies were done for the prediction of absorption, distribution, metabolism and excretion profiles of compound . 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 , respectively. The 97.75% Lewis and 2.25% non-Lewis structure were present in the studied molecule. The molecular docking results reveal that compound can be used as antituberculosis agent as compare to ethambutol.
一种新的席夫碱，（）-苄基-2-（4-羟基-2-甲氧基苯亚甲基）肼基二硫代甲酸酯（化合物）已被合成，并通过红外光谱、紫外可见光谱、氢核磁共振光谱和质谱进行了实验表征。使用密度泛函理论（DFT）在B3LYP/6-31G+(d,p)基组下对合成化合物进行了理论研究。使用含时密度泛函理论评估了化合物的电子吸收光谱。此外，还对化合物的吸收、分布、代谢和排泄概况进行了预测研究。根据结果，理论数据与实验值拟合良好。所研究的化合物具有低化学反应活性和高动力学稳定性。在分子静电势图中，分别在化合物的电负性原子和氢原子周围发现了负电势和正电势位点。所研究的分子中存在97.75%的路易斯结构和2.25%的非路易斯结构。分子对接结果表明，与乙胺丁醇相比，化合物可作为抗结核药物。
