Elangovan Natarajan, Al-Hussain Sami A, Kayarohanam Saminathan, Wong Ling Shing, Gomha Sobhi M, Djearamane Sinouvassane, Zaki Magdi E A
Centre for Global Health Research, Saveetha Institute of Medical and Technical Sciences, Chennai, 602105, India.
Research Centre for Computational and Theoretical Chemistry, Anjalam, Tiruchirappalli, Tamilnadu, 621208, India.
Sci Rep. 2025 Sep 1;15(1):32177. doi: 10.1038/s41598-025-16530-3.
This study examines the analysis of infrared, Raman, electronic spectral analysis, and H, C NMR spectra. Additionally, it investigates the features of NBO properties. A study was done to investigate the electronic transition and FMOs in the gas and different solvent phases like ethanol, DMSO, and HO. Due to solvent influence, the gas phase MEP value is greater. This study investigates the intensity of the vibrational bands and basic vibrational frequencies (IR and Raman). The electrical properties particularly the energies of the LUMO and the HOMO were computed in the experiment using the TD-DFT technique by using various solvents. In addition, the study involved analyzing MEP, conducting NBO analysis, and determining thermodynamic properties. The H and C NMR in the molecule were approached using the GIAO technique and were then compared to the observed chemical shift. The topological analysis was calculated such as ELF, LOL, and RDG. Ultimately, the molecular docking calculations and drug-likeness properties were conducted following the five-rule criteria defined by Lipinski.
本研究考察了红外、拉曼、电子光谱分析以及氢、碳核磁共振谱的分析。此外，还研究了自然键轨道（NBO）性质的特征。开展了一项研究，以考察气体以及乙醇、二甲基亚砜和水等不同溶剂相中的电子跃迁和前线分子轨道（FMO）。由于溶剂的影响，气相中的分子静电势（MEP）值更大。本研究考察了振动带的强度和基本振动频率（红外和拉曼）。在实验中，使用含时密度泛函理论（TD-DFT）技术，在各种溶剂条件下计算了电学性质，特别是最低未占分子轨道（LUMO）和最高已占分子轨道（HOMO）的能量。此外，该研究还包括分析分子静电势、进行自然键轨道分析以及确定热力学性质。使用广义平面波赝势方法（GIAO）对分子中的氢和碳核磁共振进行了研究，并与观测到的化学位移进行了比较。计算了拓扑分析，如分子中的电子定域函数（ELF）、分子轨道定位函数（LOL）和分子间相互作用能密度（RDG）。最后，按照Lipinski定义的五规则标准进行了分子对接计算和类药性质研究。
