Arulaabaranam K, Muthu S, Mani G, Ben Geoffrey A S
Department of Physics, Arignar Anna Govt. Arts College, Cheyyar, 604407, Tamilnadu, India.
Thiruvalluvar University, Serkadu, Tamilnadu, India.
Heliyon. 2021 May 21;7(5):e07061. doi: 10.1016/j.heliyon.2021.e07061. eCollection 2021 May.
Computational calculations of 5-bromo-3-nitropyridine-2-carbonitrile (5B3N2C) on molecular structure and on energy are implemented using the 6-311++G(d,p) basis set by DFT/B3LYP method. The UV-Vis spectrum of 5B3N2C was obtained by TD-DFT with chloroform as a solvent. The analysis of molecular electrostatic potential (MEP) and frontier molecular orbital (FMO) were used to evaluate, the entire electron density and organic reactive sites of 5B3N2C. The electron-hole conversions were conjointly deliberated. Donor-acceptor interactions (NBO) analysis examines the intra-and intermolecular charge transfer, hyper conjugate interaction of the compound. The orbital molecular contributions are evaluated by density of states (DOS and PDOS). To discern the reactivity of the molecule, topology analyses were done. The biological prominence of the 5B3N2C molecule was investigated in a pertinent study of molecular docking with target protein 3CEJ exhibiting the centromere associated protein inhibitor property. Molecular Dynamics simulations were done to assess the stability of the complex. 5B3N2C physiochemical parameters were also compared to those of widely viable medications Ispinesib and Lonafarnib.
采用密度泛函理论（DFT）/B3LYP方法，在6-311++G(d,p)基组下对5-溴-3-硝基吡啶-2-甲腈（5B3N2C）的分子结构和能量进行了计算。以氯仿为溶剂，通过含时密度泛函理论（TD-DFT）获得了5B3N2C的紫外可见光谱。利用分子静电势（MEP）和前线分子轨道（FMO）分析来评估5B3N2C的整体电子密度和有机反应位点。同时考虑了电子-空穴转换。供体-受体相互作用（NBO）分析考察了该化合物的分子内和分子间电荷转移、超共轭相互作用。通过态密度（DOS和PDOS）评估轨道分子贡献。为了识别分子的反应性，进行了拓扑分析。在与具有着丝粒相关蛋白抑制特性的靶蛋白3CEJ的分子对接相关研究中，研究了5B3N2C分子的生物学意义。进行了分子动力学模拟以评估复合物的稳定性。还将5B3N2C的理化参数与广泛使用的药物伊沙匹隆和洛那法尼的参数进行了比较。
