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Structural, spectral, electronic and optical investigations of D-(-)-alpha-Phenylglycine: protease kinase inhibitor
Spectroscopy Letters ( IF 1.7 ) Pub Date : 2021-08-23 , DOI: 10.1080/00387010.2021.1966474
G. Vijayakumari 1, 2 , N. Iyandurai 1 , S. Muthu 3, 4 , Fazilath Basha Asif 5 , M. Raja 6 , A. Thamarai 6
Affiliation  

Abstract

The structural and biological mechanism of a drug material was investigated by spectroscopic techniques and molecular modeling methods. The experimental spectroscopic techniques, namely Fourier Transform Infrared and Fourier Transform Raman spectroscopies are recorded for the structural confirmation and were also compared with computed values. The stability of the compound, the intermolecular and intra molecular interactions is studied using the density functional theory tool Gaussian 16 W. The optimized molecular geometry, vibrational wavenumbers, infrared intensities, and Raman scattering activities are calculated. Natural Bond Orbital analysis has been carried out to explain the charge transfer (or) delocalization of charge due to the intra molecular interactions. The Time dependent-Density functional theory is used to evaluate the excitations between different energy levels, the interpretation which affords good information about D-(-)-alpha-Phenylglycine’s electronic properties with different solvation effects. Reactive sites were also analyzed using topological studies. To explore the biological activities docking studies of D-(-)-alpha-Phenylglycine is performed with Prolactinoma and hyperprolactinemia diseases.



中文翻译:

D-(-)-alpha-Phenylglycine:蛋白酶激酶抑制剂的结构、光谱、电子和光学研究

摘要

通过光谱技术和分子建模方法研究了药物材料的结构和生物学机制。实验光谱技术,即傅里叶变换红外和傅里叶变换拉曼光谱被记录用于结构确认,并与计算值进行比较。使用密度泛函理论工具 Gaussian 16 W 研究了化合物的稳定性、分子间和分子内相互作用。计算了优化的分子几何形状、振动波数、红外强度和拉曼散射活动。已进行自然键轨道分析以解释由于分子内相互作用引起的电荷转移(或)电荷离域。时间相关密度泛函理论用于评估不同能级之间的激发,该解释提供了关于具有不同溶剂化效应的 D-(-)-α-苯基甘氨酸的电子特性的良好信息。还使用拓扑研究分析了反应位点。为了探索 D-(-)-alpha-Phenylglycine 的生物学活性对接研究,对催乳素瘤和高催乳素血症疾病进行了研究。

更新日期:2021-10-09
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