Molecular modelling of 6-oxo-5-Sulfanyl-1H-Pyridine-3-Carboxylic acid and its adsorption with the silver complex: Structural, optical, charge transference, dynamics and docking to nipah virus

IF 2.7 4区生物学 Q2 BIOCHEMICAL RESEARCH METHODS

Journal of molecular graphics & modelling Pub Date : 2025-02-14 DOI:10.1016/j.jmgm.2025.108978

R. Sravanthi , S. Mahalakshmi , Jayavelu Udaya Prakash , S. Sakthivel

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引用次数: 0

Abstract

This investigation employs DFT to evaluate the structural, molecular, and electronic feature variations of 6-oxo-5-sulfanyl-1H-pyridine-3-carboxylic acid in gas alongside various solvent media. The complex interactions occurring within the molecule are recognised using the Independent gradient model. The application of various electric fields are used to determine the electrical properties of the compound. The topographical inspection shows extreme electron-dense zones to display a good electron reception character of the molecule. The intense covalence nature is maximal between the aromatic zone's C-C and C-N regions. The compound possesses a maximum interaction with the (LP) → π∗ and π → π∗ transitions. The optical and absorbance property shows an upright enhancement in the addition of the solvents. The significant transference of charges inside the compound is signified using the D and H index values and heat maps. The thermal assessment established that the compound is sustainable at varied temperatures with the pressure at 1 atm. The carboxylate ion of 6O5S1HP3CA interacts with the Ag + clusters and its adsorption characteristics are confirmed by the SERS spectrum. The complex's stability is determined by the MD simulations at various speeds. The physiological scrutiny demonstrates that both the compound and complex are benign and the antiviral activities were studied for Nipah virus for the proteins 7pno and 7skt.

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6-氧-5-磺胺基- 1h -吡啶-3-羧酸的分子模型及其与银络合物的吸附：结构、光学、电荷转移、动力学和与尼帕病毒的对接

本研究采用离散傅里叶变换（DFT）评价了6-氧-5-磺酰- 1h -吡啶-3-羧酸在不同溶剂介质下的结构、分子和电子特征变化。使用独立梯度模型识别分子内发生的复杂相互作用。利用各种电场的应用来确定化合物的电学性质。形貌检测显示出极端的电子密集区，显示出分子良好的电子接收特性。芳香区C-C区和C-N区之间的共价性最强。该化合物与（LP）→π∗和π→π∗跃迁具有最大的相互作用。在溶剂的加入下，光学和吸光度性能呈垂直增强。用D和H指数和热图表示化合物内部电荷的显著转移。热评价表明，该化合物在压力为1atm的不同温度下是可持续的。6O5S1HP3CA的羧酸离子与Ag +簇相互作用，SERS谱证实了其吸附特性。配合物的稳定性由不同速度下的MD模拟决定。生理观察表明，该化合物和复合物均为良性，并研究了7pno和7skt蛋白对尼帕病毒的抗病毒活性。

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来源期刊

Journal of molecular graphics & modelling 生物-计算机：跨学科应用

CiteScore

5.50

自引率

6.90%

发文量

216

审稿时长

35 days

期刊介绍： The Journal of Molecular Graphics and Modelling is devoted to the publication of papers on the uses of computers in theoretical investigations of molecular structure, function, interaction, and design. The scope of the journal includes all aspects of molecular modeling and computational chemistry, including, for instance, the study of molecular shape and properties, molecular simulations, protein and polymer engineering, drug design, materials design, structure-activity and structure-property relationships, database mining, and compound library design. As a primary research journal, JMGM seeks to bring new knowledge to the attention of our readers. As such, submissions to the journal need to not only report results, but must draw conclusions and explore implications of the work presented. Authors are strongly encouraged to bear this in mind when preparing manuscripts. Routine applications of standard modelling approaches, providing only very limited new scientific insight, will not meet our criteria for publication. Reproducibility of reported calculations is an important issue. Wherever possible, we urge authors to enhance their papers with Supplementary Data, for example, in QSAR studies machine-readable versions of molecular datasets or in the development of new force-field parameters versions of the topology and force field parameter files. Routine applications of existing methods that do not lead to genuinely new insight will not be considered.