关于 2,4,6-三氟-5-氯嘧啶的光谱学方法、超极化能力、NBO 分析、ADMET 研究和 In-Silico 配体-蛋白质对接的实验和计算研究

IF 2.4 3区 化学 Q2 CHEMISTRY, ORGANIC
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引用次数: 0

摘要

我们选择了 2,4,6-三氟-5-氯嘧啶(TF5CP),利用哈特里-福克(HF)函数和 6-311 + G(2d,p) 基集,对其理论和实验振动赋值、结构基准以及光谱(傅立叶变换红外光谱、傅立叶变换拉曼光谱、紫外可见光谱和核磁共振光谱)进行了广泛研究。详细的振动光谱解释由 MOLVIB 软件提供。键合轨道作为供体和受体参与自然键合轨道(NBO)分析的各个阶段,通过分子间电荷转移稳定分子。分子对接研究用于预测 TF5CP 衍生物与受体 3WZD 的结合相互作用。研究人员使用自动对接软件进行了受体与配体的对接研究。根据分子对接结果,目前的化学物表现出最高的平均负结合亲和力(-5.639 kcal/mol)。根据 Lipinski 的五点法则,确定了药物相似性,并预测了 ADMET 变量。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Experimental and Computational Study on the Spectroscopic Approach, Hyperpolarizabilities, NBO Analysis, ADMET Studies, and In-Silico Ligand-Protein Docking of 2,4,6-Trifluoro-5-Chloro Pyrimidine
The 2,4,6-trifluoro-5-chloro pyrimidine (TF5CP) was chosen for extensive investigation of its theoretical and experimental vibrational assignments, structural benchmarks, and spectroscopic (FT-IR, FT-Raman, UV–Vis, and NMR) investigations by Hartree–Fock (HF) functional with 6-311 + G(2d,p) basis set. The spectrum of detailed vibrational interpretation was to be provided by the MOLVIB software. Bonding orbitals participate in all stages of natural bond orbitals (NBO) analysis as donors and acceptors, which stabilizes molecules through intermolecular charge transfer. Molecular docking research was used to foresee the binding interactions of the TF5CP derivative with the receptor 3WZD. Auto-dock software was used to a conduct receptor–ligand docking investigation. According to the molecular docking results, the highest mean negative binding affinity (–5.639 kcal/mol) was exhibited by the current chemical. Based on the five-point rule of Lipinski, drug similarity was determined, and the ADMET variables were also predicted.
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来源期刊
Polycyclic Aromatic Compounds
Polycyclic Aromatic Compounds 化学-有机化学
CiteScore
3.70
自引率
20.80%
发文量
412
审稿时长
3 months
期刊介绍: The purpose of Polycyclic Aromatic Compounds is to provide an international and interdisciplinary forum for all aspects of research related to polycyclic aromatic compounds (PAC). Topics range from fundamental research in chemistry (including synthetic and theoretical chemistry) and physics (including astrophysics), as well as thermodynamics, spectroscopy, analytical methods, and biology to applied studies in environmental science, biochemistry, toxicology, and industry. Polycyclic Aromatic Compounds has an outstanding Editorial Board and offers a rapid and efficient peer review process, as well as a flexible open access policy.
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