Abstract

Dermal fibrosis and Parkinson's disease are two chronic syndromes affecting a large population leading to systematic morbidity. The mechanisms of these diseases are well debated, and many medicines are in the market for managing them. Recently, istradefylline was approved by the FDA as a medicine for the management of aforesaid disorders. But the detailed structure and reactivity profile of this compound was not reported. We use molecular modeling using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods using B3LYP/CAM-B3LYP/aug-cc-pVDZ level to study the structure, reactivity and other physicochemical properties of this compound. Conformational analysis over two dihedral angles was discussed. The compound was found to be an ideal candidate for being used as an NLO material. Molar refractivity was found to be 13.19 times greater than urea and 2.61 times greater than p-nitro acetanilide. TD-DFT indicated that the compound shows excellent light-harvesting efficiency of 94.21 in the near UV region of 337.23 nm. We also report several wavefunction-based properties such as molecular electrostatic potential, localized orbital locator, average local ionization energy, local information entropy and electron localized function. Using MESP, LIE, LOL, etc., information entropy studies showed that the molecule is stable with low uncertainty electrons in spatial distribution. These studies are useful for future experimental studies involving istradefylline and will assist in the design and prediction of the activity of new derivatives from this compound.

摘要

皮肤纤维化和帕金森氏病是影响大量人群的两种慢性综合征，导致系统性发病。这些疾病的机制尚有争议，市场上有许多药物可以治疗这些疾病。最近，istradefylline被FDA批准为用于治疗上述疾病的药物。但是没有报道该化合物的详细结构和反应活性。我们使用通过密度泛函理论（DFT）进行的分子建模以及通过使用B3LYP / CAM-B3LYP / aug-cc-pVDZ水平的时变密度泛函理论（TD-DFT）方法来研究该化合物的结构，反应性和其他理化性质。讨论了两个二面角的构象分析。发现该化合物是用作NLO材料的理想候选物。对硝基乙酰苯胺。TD-DFT表明该化合物在337.23 nm的近紫外线区域显示出94.21的优异集光效率。我们还报告了几种基于波函数的特性，例如分子静电势，局域轨道定位器，平均局域电离能，局域信息熵和电子局域函数。使用MESP，LIE，LOL等进行的信息熵研究表明，该分子是稳定的，在空间分布中具有低不确定性电子。这些研究对于涉及异香叶碱的未来实验研究是有用的，并将有助于设计和预测该化合物新衍生物的活性。