3D- QSAR, ADMET, and Molecular Docking Studies for Designing New 1,3,5-Triazine Derivatives as Anticancer Agents

Document Type : Original Article

Authors

University of Moulay Ismail, Faculty of Science, MCNSL, Meknes, Morocco

Abstract

Cancer is one of the world's causes of death, which requires the discovery of new molecules likely to become anticancer drugs. In this study, three – dimensional Quantitative Structure-Activity Relationship is employed to study thirty compounds of 1,3,5-triazine derivatives against cancer cell lines (human lung adenocarcinoma cells A549). Their pIC50 varied from 4.29 to 6.70. In addition, the 3D-QSAR model was defined based on Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices (CoMSIA) analysis. The model CoMFA and CoMSIA indicate strong reliability with (Q2 = 0.70; R2 = 0.92; rtest2 = 0.96) and (Q2= 0.62; R2 =0. 86; rtest2 =0. 98), respectively. We have proposed four compounds with highly potent anticancer predicted activities, based on successful results obtained by the contour maps formed by the method model. Furthermore, the ADMET properties of these newly designed compounds were in silico evaluated, among which three derivatives have respected these properties. These compounds were further evaluated by molecular docking, showing that two molecules X2 and X4 exhibit favorable interactions with the targeted receptor and a high total score. These findings may provide valuable information for further need to discover potent PI3Kα inhibitors

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Egyptian Journal of Chemistry
Volume 65, Issue 132 - Serial Number 13
Special Issue: Chemistry and Global Challenges (Part B)
December 2022
Pages 9-18

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History

  • Receive Date: 10 May 2021
  • Revise Date: 27 May 2021
  • Accept Date: 10 June 2022

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