Quantum chemical, spectroscopic and molecular docking investigations of potential pulmonary fibrosis drug methyl 2-chloro 4-iodonicotinate,Journal of Molecular Recognition

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Quantum chemical, spectroscopic and molecular docking investigations of potential pulmonary fibrosis drug methyl 2-chloro 4-iodonicotinate
Journal of Molecular Recognition ( IF 2.3 ) Pub Date : 2022-10-31 , DOI: 10.1002/jmr.3001
G Pandimeena ₁ , T Mathavan ₁ , E James Jebaseelan Samuel ₂ , A Milton Franklin Benial ₁

Affiliation

In this work, the methyl 2-chloro 4-iodonicotinate (MCIN) was investigated to study the structural, spectroscopic and electronic properties using density functional theory (DFT) quantum chemical calculations. The most stable structure of MCIN was optimized by DFT/B3LYP method with a LanLD2Z basis set. The optimized parameters and vibrational wavenumbers were determined. The vibrational task of the molecule was done by potential energy distribution calculations. The ¹³C NMR spectrum of the MCIN molecule was simulated by the Gauge-Invariant-Atomic Orbital method using a dimethyl sulfoxide solution and the isotropic chemical shift values of the molecule were calculated and observed. Ultraviolet-visible spectra were simulated and observed. The pharmaceutical activity was predicted using frontier molecular orbital and natural bond orbital analysis. The reactive sites of the MCIN molecule were determined using Mulliken atomic charge distribution, molecular electrostatic potential surface and the local reactivity analysis. The molecular docking analysis confirms that the title molecule can be used in drug design for the treatment of pulmonary fibrosis.

中文翻译：

潜在肺纤维化药物2-氯4-碘烟酸甲酯的量子化学、光谱和分子对接研究

在这项工作中，使用密度泛函理论 (DFT) 量子化学计算研究了 2-氯 4-碘烟酸甲酯 (MCIN) 的结构、光谱和电子特性。MCIN 最稳定的结构是通过 DFT/B3LYP 方法用 LanLD2Z 基组优化的。确定了优化参数和振动波数。分子的振动任务是通过势能分布计算完成的。13 ^_使用二甲基亚砜溶液通过规范不变原子轨道方法模拟 MCIN 分子的 C NMR 光谱，并计算和观察分子的各向同性化学位移值。模拟并观察了紫外-可见光谱。使用前沿分子轨道和自然键轨道分析预测药物活性。使用 Mulliken 原子电荷分布、分子静电势表面和局部反应性分析确定 MCIN 分子的反应位点。分子对接分析证实标题分子可用于治疗肺纤维化的药物设计。

更新日期：2022-10-31

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