期刊论文详细信息
Heliyon
Density functional theory, molecular docking and bioassay studies on (S)-2-hydroxy-N-(2S,3S,4R,E)-1,3,4 trihydroxyicos-16-en-2-yl)tricosanamide
De-Bing Pu1  Muhammad Sajid2  Wei-Lie Xiao2  Riaz Hussain3  Taj Ur Rahman4  Khurshid Ayub5  Muhammad Aurang Zeb6  Tariq Mahmood6  Wajiha Liaqat6 
[1] Corresponding author.;COMSATS Institute of Information Technology, University Road, Tobe Camp, Abbottabad, KPK, 22060, Pakistan;Department of Biochemistry, Hazara University, Mansehra, KPK, Pakistan;Department of Chemistry, Mohi-Ud-Din Islamic University AJ&K, Pakistan;Institute of Chemical Sciences, University of Peshwar, 25120, Pakistan;Key Laboratory of Medicinal Chemistry for Natural Resource, Ministry of Education, School of Chemical Science and Technology, Yunnan University, Kunming, PR China;
关键词: Natural product chemistry;    Organic chemistry;    Theoretical chemistry;    Indigofera heterantha;    Density functional theory;    Electronic and spectroscopic properties;   
DOI  :  
来源: DOAJ
【 摘 要 】

A novel indigoferamide-A, earlier isolated from the seeds of Indigofera heterantha Wall was characterized using density functional theory, molecular docking and bioassays studies. Density functional theory calculations were performed at B3LYP/6-31G(d,p) to gain geometric insight of the compound. Conformational analyses have been performed around three important dihedral angles to explore the lowest energy structure and conformer. The simulated vibrational spectrum of the compound at B3LYP/6-31G(d,p) was scaled with two scaling factors, and the scaled harmonic vibrations shows nice correlation with the experimental values. 1H and 13C NMR chemical shifts were calculated using Cramer's re-parameterized function W04 at 6- 31G(d,p) basis set. Several conformers lying within 2 kcal mol−1 of the minimum energy conformer were considered; however, the chemical shifts were not significantly different among these conformers. The Gaussian averaged theoretical 1H and 13C chemical shifts correlate nicely with the experimental data. Electronic properties such as band gap, ionization potential and electron affinities were also simulated for the first time, however, no comparison could be made with the experiment. The compound was also screened for urease, antiglycation activities and the theoretical explanation of the results is provided based on molecular docking simulations.

【 授权许可】

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