Abstract

In the present study, 4-[(E)-(2-chorobenzylidene)amino]-3-(2-chlorobenzyl)-1H-1,2,4-triazole-5(4H)-thione (CAC) was characterized by spectroscopic investigations. The complete vibrational assignments of frequencies based on PED analysis was determined by DFT through ωB97X-D method with the level of 6-31g(d) basis and compared with experimental values. Recently nanocluster based drug delivery systems have become the most skilful to study. Interaction mechanism of CAC over coronene (G), doped CAC-G-X (X = B/N/P) and with graphene were investigated. Variations in chemical descriptors are also noted to understand sensing property of CAC molecule-nanoclusters. The analysis of different properties demonstrates enhancement effect which makes it significant in detecting CAC in other products. Molecular electrostatic potential energy surface was employed to investigate the most reactive sites. Besides to gain better insight on structural features, HOMO-LUMO band gap energy and other chemical parameters was obtained. The anticancer activity of CAC against various inhibitors for different protein targets (4AT9, 6NE5, 5ZBQ, and 3A43) was studied using molecular docking.

Communicated by Ramaswamy H. Sarma

摘要

在本研究中，4-[( E )-(2-chorobenzylidene)amino]-3-(2-chlorobenzyl)-1 H -1,2,4-triazole-5(4 H )-thione (CAC) 是以光谱研究为特征。基于PED分析的频率的完整振动分配由DFT通过ω确定B97X-D法以6-31g(d)为基准并与实验值比较。最近，基于纳米团簇的药物递送系统已成为最有技巧的研究。研究了 CAC 对晕苯 (G)、掺杂的 CAC-GX (X = B/N/P) 和石墨烯的相互作用机制。还注意到化学描述符的变化以了解 CAC 分子纳米团簇的传感特性。对不同性质的分析显示了增强效果，这使其在检测其他产品中的 CAC 时具有重要意义。分子静电势能表面被用来研究最具反应性的位点。除了更好地了解结构特征外，还获得了 HOMO-LUMO 带隙能量和其他化学参数。CAC 对不同蛋白质靶标（4AT9、6NE5、

由 Ramaswamy H. Sarma 传达