Computational Studies, GERS, Photovoltaic Modelling and Molecular Docking Studies of Diethylstilbestrol and Its Methyl Ether

Two very important compounds diethylstilbestrol (DESB) and diethylstilbestrol dimethyl ether (DESME) were studied in the present work. DFT theory with B3LYP functional was used to study the vibrational spectra in detail along with other quantum mechanical studies. The compounds were found to interact with graphene monolayer and the results show that there is enhancement in various physicochemical descriptors and enhancement of Raman modes. Enhancement of polarizability values of molecule-graphene complex systems is responsible for the enhancement in Raman intensity of different vibrational modes. The global reactivity descriptors were found out. The compounds are efficient non-linear active materials. DESB and DESME are docked with androgen receptor for prostate cancer and the amino acid interactions are reported UV spectra were simulated using TD-DFT and is used to predict the light-harvesting efficiency and their ability to act as photo sensitizers in solar cells.

本研究针对两种重要化合物——己烯雌酚（diethylstilbestrol, DESB）与己烯雌酚二甲醚（diethylstilbestrol dimethyl ether, DESME）展开系统探究。本研究采用结合B3LYP泛函的密度泛函理论（DFT），对两种化合物的振动光谱及其他量子力学性质开展了详细分析。研究发现，这两种化合物可与单层石墨烯发生相互作用；结果表明，其多项理化性质描述符及拉曼振动模式均得到显著增强。分子-石墨烯复合体系的极化率提升，是不同振动模式的拉曼强度得以增强的核心原因。本研究还计算得到了两种化合物的全局反应性描述符。该类化合物属于高效的非线性活性材料。本研究将DESB与DESME与前列腺癌相关的雄激素受体进行分子对接，并报道了二者与受体的氨基酸相互作用情况；此外，本研究通过含时密度泛函理论（TD-DFT）模拟了两种化合物的紫外光谱，用以预测其光捕获效率及作为太阳能电池光敏剂的应用潜力。