Abstract

Geometrical optimization along with spectroscopic survey and electronic scrutiny of 2-Fluoro-4-iodo-5-methylpyridine were carried out by exercising Density-functional theory. The intramolecular hydrogen bonding interaction of the caption compound was investigated by means of the Natural Bond Orbital analysis. The Highest Occupied Molecular Orbital & Lowest Unoccupied Molecular Orbital energies, Mulliken charges, and Non-Linear Optic properties were procured in dissimilar liquids to analyze the solvent influence. The Theoretic Ultraviolet-visible spectrum of the investigation compound has been accomplished using Time-dependent density-functional theory in different solvents chosen. A Molecular Electrostatic Potential study has been achieved and conferred in terms of color distribution shows the reactive regions for protein interactions. Additionally, Electron localization function, Localized orbital locator and Reduced density gradient analysis of the caption compound were also studied. Furthermore, to reveal the biological importance of the caption compound, drug-likeness parameters have been computed and docking of the heading compound into the energetic site of the target proteins were performed to confirm that this compound has drug behavior.

摘要

通过运用密度泛函理论，对 2-Fluoro-4-iodo-5-methylpyridine 进行了几何优化以及光谱测量和电子检查。通过自然键轨道分析研究了标题化合物的分子内氢键相互作用。在不同的液体中获得最高占据分子轨道和最低未占据分子轨道能量、马利肯电荷和非线性光学特性，以分析溶剂的影响。研究化合物的理论紫外-可见光谱是在所选的不同溶剂中使用时间相关密度泛函理论完成的。已经实现了分子静电势研究，并根据颜色分布赋予了蛋白质相互作用的反应区域。此外，还研究了标题化合物的电子局域化函数、局域化轨道定位器和约化密度梯度分析。此外，为了揭示标题化合物的生物学重要性，计算了药物相似性参数，并将标题化合物对接到目标蛋白质的能量位点，以确认该化合物具有药物行为。