QSAR, DFT studies, docking molecular and simulation dynamic molecular of 2-styrylquinoline derivatives through their anticancer activity

QSAR, DFT studies, docking molecular and simulation dynamic molecular of 2-styrylquinoline derivatives through their anticancer activity

In this study, a 2D-QSAR (quantitative structure–activity relationship) was performed on 54 new 2-Styrylquinoline derivatives as anticancer substances capable of inhibiting the p53 protein in the cell HCT116++. The 54 2-Styrylquinoline derivatives was calculated applying DFT 6-31G basis to calculate...

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Bibliographic Details
Main Authors: Sara Zarougui, Mohammed Er-rajy, Abdelmoujoud Faris, Hamada Imtara, Mohamed El fadili, Omkulthom Al kamaly, Samar Zuhair Alshawwa, Fahd A. Nasr, Mourad Aloui, Menana Elhallaoui
Format: Article
Language:English
Published: Elsevier 2023-11-01
Series:Journal of Saudi Chemical Society
Subjects:
Anti-cancer
2-Styrylquinoline derivatives
2D-QSAR
DFT reactivity
Molecular Docking
Simulation dynamic molecular
Online Access:http://www.sciencedirect.com/science/article/pii/S1319610323001321

Internet

http://www.sciencedirect.com/science/article/pii/S1319610323001321

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