Comparative Molecular Field Analysis on 4(3H) Quinazolinone derivatives for the Development of Potential Antimicrobial Agents
Abstract
Objective: Objective of present paper was to perform comparative Molecular Field Analysis on 4(3H) Quinazolinone derivatives for the Development of Potential Antimicrobial Agents.
Method: 4(3H)-quinazolinone is one of the most frequently studied heterocyclic moiety possessing wide range of biological activities. Three dimensional quantitative structure activity analysis (3D QSAR) has been carried out on some already reported 4(3H)-quinazolinone derivatives to explore the structural requirements for antifungal and antibacterial activities. QSAR models were generated with comparative molecular field analysis (CoMFA) using partial least square (PLS) method. CoMFA descriptors were calculated on aligned structures to understand the steric and electrostatic field contribution on the biological activity.
Result and Discussion: The generated CoMFA models for antifungal activity showed a cross-validation coefficient (q2) of 0.578, non-cross validation coefficient (r2) of 0.923 and standard error of 0.0177. The predictive ability of the model was validated using external validation with predictive factor (r2pred) of 0.94 for antifungal activity. The significant statistical parameters indicated the reliability and good predictive power of the developed model. The 3D contour maps generated from CoMFA models were analyzed for key structural requirements for improved activity.
Conclusion: This study will help to further optimize quinazoline-4(3H)-one derivatives for antimicrobial activities.
Keywords: 4(3H)-quinazolinones; 3D QSAR; Comparative molecular field analysis (CoMFA); antifungal activity; antibacterial activity.
DOI
https://doi.org/10.22270/jddt.v9i3.2706References
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