Patil Prakashgouda G, Melavanki Raveendra, Radder Shivaraj B, Kusanur Raviraj, Hiremath Chidanandayya S, Patil Ninganagouda R, Hiremath Sudhir M
Department of Physics, J. T. College, Gadag 582102, Karnataka, India.
Department of Physics, Visvesvaraya Technological University, Belgavi 590018, Karnataka, India.
ACS Omega. 2021 Sep 28;6(40):25982-25995. doi: 10.1021/acsomega.1c02688. eCollection 2021 Oct 12.
In the present study, 1-(3-methoxy-phenyl)-3-naphthalen-1-yl-propenone (MPNP) is synthesized and characterized by several experimental techniques such as Fourier transform-infrared spectroscopy (FT-IR), FT-Raman, NMR and UV-vis spectral methods. The similar techniques are also investigated by the computational method using Gaussian software. The density functional theory (DFT) method is used to obtain the optimized structure using the B3LYP/6-311++G(d,p) basis set. This optimization procedure of the molecule gives the minimum energy confirmation of the structure. The computed geometrical parameters are compared with experimental data. The experimental FT-IR and FT-Raman spectra of MPNP are obtained in the regions 4000-400 and 4000-50 cm respectively. The detailed vibrational assignments of the molecule are obtained with the support of potential energy distribution. The theoretical NMR (H and C) analysis is conducted by the GIAO method for its structural characterization and compared with experimental chemical shifts. The experimental UV-vis spectrum is obtained in the dimethyl sulfoxide solvent and compared with the theoretically computed spectrum by the time-dependent DFT method. In addition to these studies, other analyses such as nonlinear optical, natural bonds orbital, frontier molecular orbital, molecular electrostatic potential, and NCI have been conducted to understand the nature of the molecule. The title molecule is docked and also the drug-likeness, ADMET studies were carried out. The RBD domain bound to the ACE2 receptor during the fusion makes spike glycoprotein an elusive therapeutic target in SARS-CoV-2 infection.
在本研究中，合成了1-(3-甲氧基苯基)-3-萘-1-基丙烯酮(MPNP)，并通过傅里叶变换红外光谱(FT-IR)、傅里叶变换拉曼光谱、核磁共振和紫外可见光谱等多种实验技术对其进行了表征。还使用高斯软件通过计算方法对类似技术进行了研究。采用密度泛函理论(DFT)方法，使用B3LYP/6-311++G(d,p)基组获得优化结构。分子的这种优化过程给出了结构的最低能量构型。将计算得到的几何参数与实验数据进行比较。分别在4000-400和4000-50 cm区域获得了MPNP的实验FT-IR和FT-拉曼光谱。在势能分布的支持下获得了分子详细的振动归属。通过GIAO方法进行理论核磁共振(H和C)分析以进行结构表征，并与实验化学位移进行比较。在二甲基亚砜溶剂中获得实验紫外可见光谱，并与通过含时DFT方法理论计算的光谱进行比较。除了这些研究之外，还进行了其他分析，如非线性光学、自然键轨道、前线分子轨道、分子静电势和NCI，以了解分子的性质。对标题分子进行了对接，并开展了类药性、药物代谢动力学/药物毒性研究。在融合过程中与ACE2受体结合的RBD结构域使刺突糖蛋白成为SARS-CoV-2感染中难以捉摸的治疗靶点。
