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^–1 respectively. The detailed vibrational assignments of the molecule are obtained with the support of potential energy distribution. The theoretical NMR (¹H and ¹³C) 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.

中文翻译：

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1-(3-甲氧基苯基)-3-萘-1-基丙烯酮的合成、结构表征和量子化学研究

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)、FT-IR 等多种实验技术进行了表征。拉曼、核磁共振和紫外可见光谱方法。类似的技术也通过使用高斯软件的计算方法进行了研究。采用密度泛函理论（DFT）方法，利用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小能量确认。将计算的几何参数与实验数据进行比较。^{MPNP 的实验 FT-IR 和 FT-Raman 光谱分别在 4000–400 和 4000–50 cm –1}区域获得。在势能分布的支持下获得了分子的详细振动分配。通过GIAO方法进行理论NMR（¹ H和^{13 C）分析以对其结构进行表征，并与实验化学位移进行比较。}实验紫外可见光谱是在二甲亚砜溶剂中获得的，并与通过时间相关的 DFT 方法理论计算的光谱进行比较。除了这些研究之外，还进行了非线性光学、自然键轨道、前沿分子轨道、分子静电势和 NCI 等其他分析来了解分子的性质。对接标题分子并进行药物相似性、ADMET 研究。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。