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5-溴烟酸的结构、电子、分子间相互作用、反应活性、振动光谱、电荷转移、 Hirshfeld表面分析、药理学及亲水性图谱 - 抗病毒研究（甲型、乙型和丙型肝炎）

Structural, electronic, intermolecular interaction, reactivity, vibrational spectroscopy, charge transfer, Hirshfeld surface analysis, pharmacological and hydropathy plot on 5-Bromo nicotinic acid - Antiviral study (Hepatitis A, B, and C).

作者信息

R Sravanthi, Mahalakshmi S, Kumaran S, Kadaikunnan Shine, Abbas Ghulam, Muthu S

机构信息

Department of Physics, Ethiraj College for Women, Chennai, 600008, Tamil Nadu, India.

University of Madras, Chennai, 600005, Tamil Nadu, India.

出版信息

Heliyon. 2023 Sep 7;9(9):e19965. doi: 10.1016/j.heliyon.2023.e19965. eCollection 2023 Sep.

DOI:10.1016/j.heliyon.2023.e19965
PMID:37809934
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10559560/
Abstract

The therapeutic properties of 5-Bromonicotinatic acid (5BNA) were studied for antiviral illnesses like Hepatitis A, Hepatitis B and Hepatitis C and the influence of electron-donating and electron-withdrawing properties of functional groups on the nicotinic acid was evaluated and represented in this study using the DFT approach. The molecular parameters were determined for both gases as well as for various solvent phases. The reactive areas in the compound are examined utilising Fukui analysis. The molecular interactions are accomplished by recognising the different types of bonding found in the compound using the AIM, ELF, LOL, RDG and IRI. Solvation investigations were demonstrated to have an influence on molecular orbital energy, ESP, UV-Vis and NLO analyses. Electron-hole, NBO and Hirshfeld investigations are used to investigate the transfer of charges and interactions inside the molecule. The method of vibrational spectroscopy (IR and Raman) is used to differentiate and identify the various types of vibrations displayed by the compound. The hydropathy plots for the proteins 2A4O, 6CWD and 2OC8 associated with Hepatitis A, Hepatitis B and Hepatitis C illustrate the disquiet and attraction of the amino acids towards the water.

摘要

研究了5-溴烟酸（5BNA）对甲型肝炎、乙型肝炎和丙型肝炎等病毒性疾病的治疗特性，并使用密度泛函理论（DFT）方法评估并展示了官能团的供电子和吸电子特性对烟酸的影响。测定了该化合物在气态以及各种溶剂相中的分子参数。利用福井分析研究了化合物中的反应区域。通过使用AIM、ELF、LOL、RDG和IRI识别化合物中发现的不同类型的键来实现分子间相互作用。溶剂化研究表明对分子轨道能量、静电势（ESP）、紫外可见光谱（UV-Vis）和非线性光学（NLO）分析有影响。电子空穴、自然键轨道（NBO）和 Hirshfeld研究用于研究分子内的电荷转移和相互作用。振动光谱法（红外和拉曼）用于区分和识别该化合物呈现的各种振动类型。与甲型肝炎、乙型肝炎和丙型肝炎相关的蛋白质2A4O、6CWD和2OC8的亲水性图谱说明了氨基酸对水的不安和吸引力。

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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5788/10559560/a27d42a38376/gr11.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5788/10559560/490b0e6c7e0b/gr13.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5788/10559560/be623e7f86c8/gr14.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/5788/10559560/8b6ab9c542c3/gr15.jpg
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本文引用的文献

1
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Heliyon. 2023 May 13;9(5):e16066. doi: 10.1016/j.heliyon.2023.e16066. eCollection 2023 May.
2
Synthesis, Crystallographic Structure, Theoretical Analysis, Molecular Docking Studies, and Biological Activity Evaluation of Binuclear Ru(II)-1-Naphthylhydrazine Complex.双核钌（II）-1-萘肼配合物的合成、晶体结构、理论分析、分子对接研究及生物活性评价。
Int J Mol Sci. 2022 Dec 30;24(1):689. doi: 10.3390/ijms24010689.
3
Synthesis, Crystal Structure, Quantum Chemical Analysis, Electrochemical Behavior, and Antibacterial and Photocatalytic Activity of Co Complex with Pyridoxal-(S-Methyl)-isothiosemicarbazone Ligand.
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J King Saud Univ Sci. 2021 Mar;33(2):101334. doi: 10.1016/j.jksus.2020.101334. Epub 2021 Jan 6.
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9
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