Combined 3D-QSAR and Molecular Docking Analysis of Styrylquinoline Derivatives as Potent anti-cancer Agents

Document Type : Review Article

Authors

1 Faculty of Science, Dhar El Mahraz, Sidi Mohamed Ben Abdellah University, Fez, Morocco

2 MCNS Laboratory, Faculty of Science, University Moulay Ismail, Meknes, Morocco. EST Khenifra, Sultan Moulay Sliman University, Morocco

10.22036/pcr.2021.304969.1967

Abstract

3D-QSAR has indeed established itself as a very useful component in the design of compounds with biological potential. The use of this tool will therefore make it possible to more easily target the modulations to be carried out in order to improve the inhibitory capacity of the series studied.
Statistical analyses of CoMFA and CoMSIA molecular interaction field descriptors and the model validation methods they generate are presented and applied to the three-dimensional quantitative structure-activity relationships study of a series of 32 wild-type HCT 116 p53 inhibitor styrylquinolines. The selected CoMFA and CoMSIA models were generated by the partial least squares "PLS" method and all had very good internal prediction and cross-validation coefficient values Q² of 0.601 and 0.6 respectively. In view of the results obtained by the contour maps of the developed models as well as the results of molecular docking, new analogues of styrylquinoline were designed.
The study of the physicochemical, pharmacokinetic and potential toxicity properties shows that the two newly predicted compounds T1 and T3 presented a better ADMET profile, in particular a good gastrointestinal absorption, compared to the most active compound taken from the literature,

Graphical Abstract

Combined 3D-QSAR and Molecular Docking Analysis of Styrylquinoline Derivatives as Potent anti-cancer Agents

Keywords

Physical Chemistry Research
Volume 10, Issue 3 - Serial Number 35
September 2022
Pages 345-362

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History

  • Receive Date: 10 September 2021
  • Revise Date: 06 December 2021
  • Accept Date: 01 December 2021

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