P.G. & Research Department of Physics, N.M.S.S.V.N. College, Madurai 625019, Tamil Nadu, India.
PG Department of Physics, Mannar Thirumalai Naicker College, Pasumalai, Madurai 625 004, Tamil Nadu, India.
Spectrochim Acta A Mol Biomol Spectrosc. 2023 Dec 5;302:123074. doi: 10.1016/j.saa.2023.123074. Epub 2023 Jun 23.
Density functional theory (DFT) calculation was used to analyse the structural and vibrational properties of Methyl 1-Methyl-4-nitro-pyrrole-2-carboxylate (MMNPC) using the cc-pVTZ basis set. The potential energy surface scan and the most stable molecular structure were optimized using Gaussian 09 program. A potential energy distribution calculation was used to calculate and assign vibrational frequencies using the VEDA 4.0 program package. The Frontier Molecular Orbitals (FMOs) were analysed to determine their related molecular properties. Ab initio density functional theory (B3LYP/cc-pVTZ) method with basis set was used to calculate C NMR chemical shift values of MMNPC in the ground state. Fukui function and molecular electrostatic potential (MEP) analysis confirmed the bioactivity of the MMNPC molecule. The charge delocalization and stability of the title compound were studied using natural bond orbital analysis. All experimental spectral values from FT-IR, FT-Raman, UV-VIS, and C NMR are in good agreement with the value calculated by the DFT. Molecular docking analysis was carried out to find the MMNPC compound that can be used as a potential drug development candidate for ovarian cancer.
采用 cc-pVTZ 基组，通过密度泛函理论（DFT）计算分析了 Methyl 1-Methyl-4-nitro-pyrrole-2-carboxylate（MMNPC）的结构和振动特性。使用 Gaussian 09 程序进行了势能面扫描和最稳定分子结构的优化。采用 VEDA 4.0 程序包进行了势能分布计算，以计算和分配振动频率。分析了前沿分子轨道（FMO）以确定其相关分子性质。采用基于 ab initio 密度泛函理论（B3LYP/cc-pVTZ）方法和基组计算了 MMNPC 在基态下的 13C NMR 化学位移值。福井函数和分子静电势（MEP）分析证实了 MMNPC 分子的生物活性。利用自然键轨道分析研究了标题化合物的电荷离域和稳定性。FT-IR、FT-Raman、UV-VIS 和 13C NMR 的所有实验光谱值与 DFT 计算值吻合良好。进行了分子对接分析，以寻找可作为卵巢癌潜在药物开发候选物的 MMNPC 化合物。
