Abstract

A crystalline sample of multipotent molecule “2,6-di-tert-butyl-p-cresol” (DBPC) was characterized by FT-IR, FT-Raman and its spectroscopic signatures were analyzed using density functional theory (DFT) computations. The weaker intermolecular interactions such as π-π, alkyl-alkyl, π-alkyl in the extended molecular framework were analyzed by Quantum topological atoms in molecule approach. The conformational analysis of the structure and the optimized geometrical parameters of the minimum energy conformer were discussed in detail. The excitation energies corresponding to one electron transition from various HOMO and LUMO energy levels were predicted using DFT. The second-order perturbation approach has been implemented to determine interaction energies between the molecular species. The predicted nonlinear optical (NLO) properties (second-order hyperpolarizabilities) suggest that DBPC can act as NLO materials. Since it has been already found as an anti-oxidant agent, an attempt was performed to find its active binding sites on phase II metabolism isoenzyme. The adsorption, distribution, metabolism and excretion descriptors were predicted to evaluate its drug-likeness. Also, the Swiss BOİLED-Egg model indicates that DBPC can be passively permeated through the blood-brain barrier and is predicted not to be effluated from the central nervous system by p-glycoprotein (PGP¯).

摘要

多能分子“2,6-二叔丁基-p ”的结晶样品-cresol” (DBPC) 的特征是 FT-IR、FT-Raman，并使用密度泛函理论 (DFT) 计算分析了其光谱特征。通过分子中的量子拓扑原子方法分析了扩展分子框架中的π-π、烷基-烷基、π-烷基等较弱的分子间相互作用。详细讨论了结构的构象分析和最小能量构象体的优化几何参数。使用 DFT 预测了对应于来自各种 HOMO 和 LUMO 能级的一个电子跃迁的激发能量。已经实施了二阶微扰方法来确定分子物种之间的相互作用能。预测的非线性光学 (NLO) 特性（二阶超极化率）表明 DBPC 可以作为 NLO 材料。由于已经发现它是一种抗氧化剂，因此尝试在 II 相代谢同工酶上找到其活性结合位点。预测吸附、分布、代谢和排泄描述符以评估其药物相似性。此外，瑞士 BOİLED-Egg 模型表明 DBPC 可以被动地渗透通过血脑屏障，并且预计不会通过 p-糖蛋白 (PGP¯) 从中枢神经系统中排出。