3D-QSAR and molecular docking study of the anti-cervical cancer activity of benzimidazole derivatives
To investigate the structure-activity relationships of benzimidazole derivatives as anti-cervical cancer agents,a molecular docking study was carried out to simulate the mode of action of the compounds with PI3Kα and microtubule proteins.The 3D-QSAR analysis of thirty benzimidazole derivatives was completed through comparative molecular field analysis(CoMFA)and comparative molecular similarity index analysis(CoMSIA)methods.The constructed CoMFA(q2=0.618,R2=0.877)and CoMSIA(q2=0.612,R2=0.855)models had good statistical significance and predictive ability.Among the nine new compounds designed based on this model,compound 33 had the highest predicted value.Molecular docking showed that compound 33 could form hydrogen bonds with amino acid residues of Asn467 of 4JPS and Asp251 of 1SA0,and its binding energy was higher than that of the template compound 16.This study will provide theoretical reference for the design and structure optimization of benzimidazole-based dual PI3Kαand microtubule protein inhibitors against cervical cancer.
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