Vibrational dynamics, Hirshfeld surface and molecular docking studies by quantum computational analysis of 3-Hydroxy-4-nitrobenzaldehyde

IF 1.3 4区材料科学 Q3 CRYSTALLOGRAPHY

Phase Transitions Pub Date : 2023-08-25 DOI:10.1080/01411594.2023.2249197

K. Nagarajan, N. Surumbarkuzhali, K. Parimala

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引用次数: 0

Abstract

ABSTRACT In the present work, we report the experimental and computational investigations of 3-Hydroxy-4-nitrobenzaldehyde (3H4NB) were examined. Comparing observed and simulated vibrational spectra allowed for the identification of characteristic frequencies and the attribution of band names. For the density functional theory (DFT) calculations, the LSDA functional with 6-311 + G(d,p) degree of approximation was used. Furthermore, the same level of theory was used to calculate molecular orbitals such as natural bond orbitals (NBOs) and the HOMO–LUMO energy gap. The condensed Fukui function and the molecular electrostatic potential (MEP) surface were used to determine the relative electrophilicity and nucleophilicity of the current molecule. Intermolecular hydrogen bonding interactions are studied using Hirshfeld surface analysis and fingerprint plots. Molecular docking analysis was used to investigate the compound's biological activities. The hydrogen bond active binding residues and binding energy of a chosen chemical with carcinogenic activity targets were examined.

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基于量子计算分析的3-羟基-4-硝基苯甲醛振动动力学、Hirshfeld表面和分子对接研究

摘要本文报道了3-羟基-4-硝基苯甲醛(3H4NB)的实验研究和计算研究。比较观测到的和模拟的振动谱可以识别特征频率和波段名称的归属。密度泛函理论(DFT)计算采用6-311 + G(d,p)近似度的LSDA泛函。此外，同样的理论水平被用于计算分子轨道，如自然键轨道(NBOs)和HOMO-LUMO能隙。利用浓缩福井函数和分子静电势(MEP)表面来测定电流分子的相对亲电性和亲核性。利用Hirshfeld表面分析和指纹图谱研究了分子间氢键相互作用。采用分子对接分析对化合物的生物活性进行了研究。研究了选定的具有致癌活性靶点的化学物质的氢键活性结合残基和结合能。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Phase Transitions 物理-晶体学

CiteScore

3.00

自引率

6.20%

发文量

审稿时长

1.4 months

期刊介绍： Phase Transitions is the only journal devoted exclusively to this important subject. It provides a focus for papers on most aspects of phase transitions in condensed matter. Although emphasis is placed primarily on experimental work, theoretical papers are welcome if they have some bearing on experimental results. The areas of interest include: -structural phase transitions (ferroelectric, ferroelastic, multiferroic, order-disorder, Jahn-Teller, etc.) under a range of external parameters (temperature, pressure, strain, electric/magnetic fields, etc.) -geophysical phase transitions -metal-insulator phase transitions -superconducting and superfluid transitions -magnetic phase transitions -critical phenomena and physical properties at phase transitions -liquid crystals -technological applications of phase transitions -quantum phase transitions Phase Transitions publishes both research papers and invited articles devoted to special topics. Major review papers are particularly welcome. A further emphasis of the journal is the publication of a selected number of small workshops, which are at the forefront of their field.