In silico and saturation transfer difference NMR approaches to unravel the binding mode of an andrographolide derivative to K-Ras oncoprotein

Andrographolide and its benzylidene derivatives, SRJ09 and SRJ23, potentially bind oncogenic K-Ras to exert anticancer activity. Their molecular interactions with K-Ras oncoproteins that lead to effective biological activity are of major interest. docking and molecular dynamics simulation were perfo...

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Bibliographic Details
Published in:	Future medicinal chemistry Vol. 12; no. 18; pp. 1611 - 1631
Main Authors:	Quah, Shun Ying, Tan, Michelle Siying, Ho, Kok Lian, Manan, Nizar Abdul, Gorfe, Alemayehu Abebe, Deb, Pran Kishore, Sagineedu, Sreenivasa Rao, Stanslas, Johnson
Format:	Journal Article
Language:	English
Published:	England Newlands Press 01-09-2020
Subjects:	Amino acids Antitumor activity Apoptosis Binding sites Biological activity Cancer Cell cycle Hydrophobicity K-Ras protein Ligands Molecular dynamics Mutation NMR Nuclear magnetic resonance Oncoproteins Operating systems Proteins Protons Random access memory Signal transduction Spectrum analysis Tumors binding pocket docking Desmond SRJ23 STD-NMR K-Ras oncoprotein molecular dynamics Glide anticancer andrographolide
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