2-(4-oxo-3-phenethyl-3,4-dihydroquinazolin-2-ylthio)-N-(3,4, 5-三甲氧基苯基）乙酰胺,Journal of Molecular Structure

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2-(4-oxo-3-phenethyl-3,4-dihydroquinazolin-2-ylthio)-N-(3,4, 5-三甲氧基苯基）乙酰胺
Journal of Molecular Structure ( IF 4.0 ) Pub Date : 2016-06-01 , DOI: 10.1016/j.molstruc.2016.02.038
Adel S. El-Azab , Y. Sheena Mary , C. Yohannan Panicker , Alaa A.-M. Abdel-Aziz , Magda A. El-Sherbeny , C. Van Alsenoy

摘要报道了 2-(4-oxo-3-phenethyl-3,4-dihydroquinazolin-2-ylthio)-N-(3,4,5-trimethoxyphenyl) 乙酰胺的综合结构和振动研究。FT-IR 和 FT-拉曼波数与从 DFT 计算获得的理论值进行了比较。理论值与实验值吻合良好。使用理论计算研究了分子静电势、前沿分子轨道分析和非线性光学特性。自然键轨道分析表明，σ* 和 π* 反键轨道中电子密度的电荷和 E(2) 能量证实了分子内分子间电荷转移的发生。通过预测一阶和二阶超极化参数也观察到非线性光学特性。从标题分子的分子静电势图中可以看出，负区主要位于羰基和单取代苯环上，最大的正区位于NH和氢原子上。分子对接结果表明对接的配体标题化合物与 BRCA2 复合物形成稳定的复合物，结合亲和力值为 -7.6 kcal/mol，结果表明该化合物可能对 BRCA2 复合物表现出抑制活性。

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DFT and experimental (FT-IR and FT-Raman) investigation of vibrational spectroscopy and molecular docking studies of 2-(4-oxo-3-phenethyl-3,4-dihydroquinazolin-2-ylthio)-N-(3,4,5-trimethoxyphenyl) acetamide

Abstract A comprehensive structural and vibrational study of 2-(4-oxo-3-phenethyl-3,4-dihydroquinazolin-2-ylthio)-N-(3,4,5-trimethoxyphenyl) acetamide is reported. FT-IR and FT-Raman wavenumbers were compared with the theoretical values obtained from DFT calculations. Theoretical values agree well with the experimental values. Molecular electrostatic potential, frontier molecular orbital analysis and nonlinear optical properties were investigated using theoretical calculations. Natural bond orbital analysis shows that charge in electron density in σ* and π* antibonding orbitals and E(2) energies confirms the occurrence of intermolecular charge transfer within the molecule. Nonlinear optical property has also observed by predicting the first and second order hyperpolarizability parameters. As can be seen from the molecular electrostatic potential map of the title molecule, negative region is mainly localized over the carbonyl groups and the mono substituted phenyl ring and the maximum positive region is localized on the NH and hydrogen atoms. Molecular docking results show that the docked ligand title compound forms a stable complex with BRCA2 complex and gives a binding affinity value of −7.6 kcal/mol and results suggest that the compound might exhibit inhibitory activity against BRCA2 complex.

更新日期：2016-06-01

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