Abstract

Letrozole and metronidazole are two commonly used drugs for the management of breast cancer and parasitic infections, respectively. This manuscript attempts to study their structure, geometry, search for stable conformers using relaxed potential energy scan, spectral properties, quantum mechanical properties like energy and reactivity descriptors, intra molecular electron transfer properties, non-linear properties etc using various computational tools. It is found that these compounds will form a self-assembly with graphene sheets and fullerenes and exhibit a surface-enhanced Raman spectra and enhancement in non-linear optical properties when compared to the single molecule. The electronic absorption behavior of the compounds was studied using TD-DFT method. Global chemical reactivity descriptors and activity sites toward electrophilic and nucleophilic attack have been discussed. Studies of intra molecular electron transfer gave information about the relative stability of the compounds. Molecular docking studies indicate that the pure compounds and their self-assemblies with graphene have excellent biological activities.

Communicated by Ramaswamy H. Sarma

摘要

来曲唑和甲硝唑分别是治疗乳腺癌和寄生虫感染的两种常用药物。这份手稿试图研究它们的结构、几何形状，使用松弛势能扫描、光谱特性、量子力学特性（如能量和反应性描述符）、分子内电子转移特性、非线性特性等，使用各种计算工具寻找稳定的构象异构体。发现这些化合物将与石墨烯片和富勒烯形成自组装，并与单分子相比表现出表面增强的拉曼光谱和非线性光学特性的增强。采用TD-DFT方法研究了化合物的电子吸收行为。已经讨论了针对亲电和亲核攻击的全局化学反应性描述符和活性位点。分子内电子转移的研究提供了有关化合物相对稳定性的信息。分子对接研究表明，纯化合物及其与石墨烯的自组装具有优异的生物活性。

由 Ramaswamy H. Sarma 交流