Quantum Chemical Study, In Silico ADMET Profile Analysis, Molecular Docking, and MD Simulation of 5-(Furan-2-ylmethylidene) thiazolo[3,4-a] benzimidazole-2-thione

IF 0.7 4区化学 Q4 CHEMISTRY, PHYSICAL

Russian Journal of Physical Chemistry A Pub Date : 2024-09-11 DOI:10.1134/s0036024424701577

Youcef Megrouss, Salem Yahiaoui, Mansour Azayez, Chafika Farah Kaouche, Zohra Douaa Benyahlou, Sid Ahmed Kaas, Mokhtaria Drissi, Abdelkader Chouaih

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Abstract

In the current study, the most stable optimized structure of the named compound 5-(furan-2-ylmethylidene) thiazolo[3,4-a] benzimidazole-2-thione (FThBZ) was determined using the B3LYP/6-311++G(d,p) basis set. The nature of molecular interactions between molecules in the crystal via different type of bonds was investigated using Lattice Energy analysis and non-covalent reduced density gradient (NC-RDG) and Fukui functions are performed to study the chemical reactivity of the compound. The dipole moment values, first and second order polarizability and hyperpolarizability of the title compound were calculated. A symptom of Alzheimer’s is the appearance of amyloid plaques, or senile plaques: made up of aggregates of beta-amyloid peptide between nerve cells. To overcome this effect, there is a need for a potent and effective inhibitor that inhibits the proper functioning of amyloid precursor protein (APP). In this regard, we conducted an in silico docking and molecular dynamics simulation study.

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5-(呋喃-2-亚甲基)噻唑并[3,4-a]苯并咪唑-2-硫酮的量子化学研究、硅烷 ADMET 特征分析、分子对接和 MD 模拟

摘要在本研究中，利用 B3LYP/6-311++G(d,p) 基集确定了 5-(呋喃-2-基亚甲基)噻唑并[3,4-a] 苯并咪唑-2-硫酮（FThBZ）这一命名化合物最稳定的优化结构。利用晶格能分析和非共价还原密度梯度（NC-RDG）及福井函数研究了晶体中分子间通过不同类型的键相互作用的性质，从而研究了该化合物的化学反应性。计算了标题化合物的偶极矩值、一阶和二阶极化率以及超极化率。阿尔茨海默氏症的症状之一是出现淀粉样斑块或老年斑：由神经细胞间的β-淀粉样肽聚集而成。为了克服这种影响，需要一种能抑制淀粉样前体蛋白（APP）正常运作的强效抑制剂。为此，我们进行了一项硅对接和分子动力学模拟研究。

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来源期刊

Russian Journal of Physical Chemistry A 化学-物理化学

CiteScore

1.20

自引率

14.30%

发文量

376

审稿时长

5.1 months

期刊介绍： Russian Journal of Physical Chemistry A. Focus on Chemistry (Zhurnal Fizicheskoi Khimii), founded in 1930, offers a comprehensive review of theoretical and experimental research from the Russian Academy of Sciences, leading research and academic centers from Russia and from all over the world. Articles are devoted to chemical thermodynamics and thermochemistry, biophysical chemistry, photochemistry and magnetochemistry, materials structure, quantum chemistry, physical chemistry of nanomaterials and solutions, surface phenomena and adsorption, and methods and techniques of physicochemical studies.

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