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

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

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. Con...

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Bibliographic Details
Main Authors: Taj Ur Rahman, Muhammad Aurang Zeb, De-Bing Pu, Wajiha Liaqat, Khurshid Ayub, Wei-Lie Xiao, Tariq Mahmood, Muhammad Sajid, Riaz Hussain
Format: Article
Language:English
Published: Elsevier 2019-08-01
Series:Heliyon
Subjects:
Natural product chemistry
Organic chemistry
Theoretical chemistry
Indigofera heterantha
Density functional theory
Electronic and spectroscopic properties
Online Access:http://www.sciencedirect.com/science/article/pii/S2405844019356981

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http://www.sciencedirect.com/science/article/pii/S2405844019356981

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