Abstract

DFT-based quantum computational simulations are performed on the molecular structure of the current exploratory molecule, Nuarimol. Spectroscopic techniques including FT-IR, FT-Raman, NMR (¹H, ¹³C) and UV-Vis analyses were employed for the characterization purpose of the title molecule. From the optimized geometry, the substitution of electro-negative atoms causes symmetry divergence of phenyl rings, evident from the deviations in the bond lengths and angles. From the NMR spectra, the carbon atoms bonded with nitrogen atoms show the highest de-shielded signals. The computed and the experimental UV-Vis spectra exhibit good correlation. The charge delocalization within the molecule is interpreted by NBO analysis, significant polarization coefficient of electronegative atoms in forming the bonds were evinced from NBO hybrids. Non-covalent interactions such as Van der Waals, steric repulsion and hydrogen bonding were identified from the Topology analysis. Hirshfeld surface portrays the stacking arrangement of the crystal structure. The QSAR model developed for the title molecule and its structural analogs is both robust and reliable. Further, drug-likeness nature and absorption, metabolism and nontoxic nature of the compound were substantiated from ADMET properties. Eventually, molecular docking with significant binding affinity confirmed the inhibitory property of the ligand against Trypanosoma Cruzi, which is the causative agent of chagas disease, thereby probing its bioactive nature.

摘要

基于 DFT 的量子计算模拟是对当前探索性分子 Nuarimol 的分子结构进行的。光谱技术包括 FT-IR、FT-Raman、NMR ( ¹ H, ¹³C) 和 UV-Vis 分析用于表征标题分子的目的。从优化的几何结构来看，电负性原子的取代导致苯环的对称发散，这从键长和角度的偏差中可以明显看出。从核磁共振谱来看，与氮原子键合的碳原子显示出最高的去屏蔽信号。计算的和实验的紫外-可见光谱表现出良好的相关性。NBO 分析解释了分子内的电荷离域，NBO 杂化物显示了形成键时电负性原子的显着极化系数。通过拓扑分析确定了非共价相互作用，例如范德华力、空间排斥力和氢键。赫什菲尔德表面描绘了晶体结构的堆叠排列。为标题分子及其结构类似物开发的 QSAR 模型既稳健又可靠。此外，ADMET 特性证实了该化合物的药物相似性以及吸收、代谢和无毒性质。最终，具有显着结合亲和力的分子对接证实了配体对克氏锥虫（恰加斯病的病原体）的抑制特性，从而探讨了其生物活性。