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Adv Pharm Bull. 2019;9(1): 84-92.
doi: 10.15171/apb.2019.011
PMID: 31011562
PMCID: PMC6468235
Scopus ID: 85066137698
  Abstract View: 478
  PDF Download: 440

Research Article

In Silico Exploration of Aryl Halides Analogues as CheckpointKinase 1 Inhibitors by Using 3D QSAR, Molecular Docking Study,and ADMET Screening

Adib Ghaleb 1 * ORCID logo, Adnane Aouidate 1 ORCID logo, Mohammed Bouachrine 2 ORCID logo, Tahar Lakhlifi 1 ORCID logo, Abdelouhid Sbai 1

1 Faculty of Science, Moulay Ismail University, Meknes, Morocco.
2 EST, Moulay Ismail University, Meknes, Morocco.

Abstract

Purpose: In this review, a set of aryl halides analogs were identified as potent checkpoint kinase1 (Chk1) inhibitors through a series of computer-aided drug design processes, to develop modelswith good predictive ability, highlight the important interactions between the ligand and theChk1 receptor protein and determine properties of the new proposed drugs as Chk1 inhibitorsagents.Methods: Three-dimensional quantitative structure–activity relationship (3D-QSAR) modeling,molecular docking and absorption, distribution, metabolism, excretion and toxicity (ADMET)approaches are used to determine structure activity relationship and confirm the stableconformation on the receptor pocket.Results: The statistical analysis results of comparative -molecular field analysis (CoMFA) andcomparative molecular similarity indices analysis (CoMSIA) models that employed for a trainingset of 24 compounds gives reliable values of Q2 (0.70 and 0.94, respectively) and R2 (0.68 and0.96, respectively).Conclusion: Computer–aided drug design tools used to develop models that possess goodpredictive ability, and to determine the stability of the observed and predicted molecules in thereceptor pocket, also in silico of pharmacokinetic (ADMET) results shows good properties andbioavailability for these new proposed Chk1 inhibitors agents.
Keywords: 3D-QSAR, Molecular-docking, In silico ADMET, Chk1 inhibitors, Aryl halides
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Submitted: 22 Apr 2018
Revision: 17 Nov 2018
Accepted: 20 Dec 2018
ePublished: 21 Feb 2019
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