Radder Shivaraj B, Melavanki Raveendra, Hiremath Sudhir M, Kusanur Raviraj, Khemalapure Seema S, Jeyaseelan S Christopher
Department of Physics, M S Ramaiah Institute of Technology, Bangalore, 560054, Karnataka, India.
Affiliated to Visvesvaraya Technological University, Belgaum, 590018, Karnataka, India.
Heliyon. 2021 Nov 19;7(11):e08429. doi: 10.1016/j.heliyon.2021.e08429. eCollection 2021 Nov.
The spectroscopic analysis such as FT-IR, FT-Raman, UV-Vis and NMR are conducted for the synthesized molecule by both experimental and theoretical approach. The theoretical computations were achieved by DFT method with B3LYP functional and 6-311 ++ G (d, P) basis set. Firstly the geometrical parameters obtained by DFT are compared with the related experimental parameters. Experimental FT-IR and FT-Raman spectra of the title molecule have been acquired. The vibrational analysis is conducted and the assignments concerned to the observed bands are mentioned through the potential energy distribution (PED). The GIAO method was employed for theoretical NMR analysis and the results are compared with experimental chemical shifts. In accumulation to these analyses NLO, NBO, FMO and MEP analysis have been conducted to understand the nature of the molecule. ELF and LOL were performed. The drug likeness and molecular docking studies also conducted. The potency of inhibition of molecule against M and PL receptors has been performed using molecular docking studies.
通过实验和理论方法对合成分子进行了诸如傅里叶变换红外光谱（FT-IR）、傅里叶变换拉曼光谱（FT-Raman）、紫外可见光谱（UV-Vis）和核磁共振（NMR）等光谱分析。理论计算采用密度泛函理论（DFT）方法，使用B3LYP泛函和6-311++G(d, p)基组。首先将DFT获得的几何参数与相关实验参数进行比较。已获取标题分子的实验FT-IR和FT-Raman光谱。进行了振动分析，并通过势能分布（PED）提及了与观察到的谱带相关的归属。采用GIAO方法进行理论NMR分析，并将结果与实验化学位移进行比较。除了这些分析之外，还进行了非线性光学（NLO）、自然键轨道（NBO）、前线分子轨道（FMO）和分子静电势（MEP）分析以了解分子的性质。进行了电子定域函数（ELF）和定位定域化轨道（LOL）分析。还进行了药物相似性和分子对接研究。使用分子对接研究评估了分子对M和PL受体的抑制效力。
