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Detailed quantum mechanical studies on bioactive benzodiazepine derivatives and their adsorption over graphene sheets.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy ( IF 4.3 ) Pub Date : 2020-03-31 , DOI: 10.1016/j.saa.2020.118333
Jamelah S Al-Otaibi 1
Affiliation  

Estazolam (Z1) and related derivatives, adinazolam (Z2), alprazolam (Z3), 4-hydroxyalprazolam (Z4) and triazolam (Z5) have been studied by using various computational tools to analyze their geometry and spectral characteristics. The compounds were found to interact with graphene monolayer results shows that there is enhancement in various physico-chemical descriptors and surface enhanced Raman spectra (SERS). The various reactive descriptors obtained from the FMO analysis predict the reactive nature of the compound. The various lone pair/sigma to pi conjugation was analyzed using NBO formalism, which provides valuable information about intra molecular electron transfer which is vital in predicting the inherent stability of the molecule. Simulated electronic spectra using TD-DFT and CAM-B3LYP functional are discussed in detail with respect to electronic transitions and light harvesting efficiency. Suitability of candidates as a photo sensitizer in dye sensitized solar cells was studied and 4-Hydroxyalprazolam is identified as a suitable candidate. Nucleophilic and electrophilic regions of the molecules are identified using MESP, which adds to the reactivity information. It can be seen that the highest interaction energy has been obtained in the case of the Z5-graphene system, while the lowest interaction energy has been obtained in the case of the Z1-graphene system. Docking indicates that the ligands adsorbed over graphene also form stable complexes with the receptors as indicated by the high binding affinity energy values.

中文翻译:

有关生物活性苯并二氮杂卓衍生物及其在石墨烯片上的吸附的详细量子力学研究。

研究人员使用各种计算工具分析了Estazolam(Z1)及其相关衍生物adinazolam(Z2),alprazolam(Z3),4-hydroxyalprazolam(Z4)和triazolam(Z5)的几何形状和光谱特征。发现该化合物与石墨烯单层相互作用,结果表明各种理化描述符和表面增强拉曼光谱(SERS)都有增强。从FMO分析获得的各种反应性描述符可预测化合物的反应性。使用NBO形式分析了各种孤对/π到pi的共轭作用,它提供了有关分子内电子转移的有价值信息,这对于预测分子的固有稳定性至关重要。关于电子跃迁和光收集效率,详细讨论了使用TD-DFT和CAM-B3LYP功能的模拟电子光谱。研究了候选物在染料敏化太阳能电池中作为光敏剂的适用性,并确定了4-羟基吡喃唑仑为合适的候选物。使用MESP识别分子的亲核和亲电区域,这会增加反应性信息。可以看出,在Z5-石墨烯体系的情况下获得了最高的相互作用能,而在Z1-石墨烯体系的情况下获得了最低的相互作用能。对接表明,高结合亲和能值表明,吸附在石墨烯上的配体也与受体形成了稳定的络合物。研究了候选物在染料敏化太阳能电池中作为光敏剂的适用性,并确定了4-羟基吡喃唑仑为合适的候选物。使用MESP识别分子的亲核和亲电区域,这会增加反应性信息。可以看出,在Z5-石墨烯体系的情况下获得了最高的相互作用能,而在Z1-石墨烯体系的情况下获得了最低的相互作用能。对接表明,高结合亲和能值表明,吸附在石墨烯上的配体也与受体形成了稳定的络合物。研究了候选物在染料敏化太阳能电池中作为光敏剂的适用性,并确定了4-羟基吡喃唑仑为合适的候选物。使用MESP识别分子的亲核和亲电区域,这会增加反应性信息。可以看出,在Z5-石墨烯体系的情况下获得了最高的相互作用能,而在Z1-石墨烯体系的情况下获得了最低的相互作用能。对接表明,高结合亲和能值表明,吸附在石墨烯上的配体也与受体形成了稳定的络合物。使用MESP识别分子的亲核和亲电区域,这会增加反应性信息。可以看出,在Z5-石墨烯体系的情况下获得了最高的相互作用能,而在Z1-石墨烯体系的情况下获得了最低的相互作用能。对接表明,高结合亲和能值表明,吸附在石墨烯上的配体也与受体形成了稳定的络合物。使用MESP识别分子的亲核和亲电区域,这会增加反应性信息。可以看出,在Z5-石墨烯体系的情况下获得了最高的相互作用能,而在Z1-石墨烯体系的情况下获得了最低的相互作用能。对接表明,高结合亲和能值表明,吸附在石墨烯上的配体也与受体形成了稳定的络合物。
更新日期:2020-04-01
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