CoMFA and CoMSIA studies on a series of fluroquinolone derivatives for potential anti-inflammatory activity

Abstract

Three-dimensional quantitative structure–activity relationships using CoMFA and CoMSIA were developed for a series of 28 fluroquinolone derivatives for prediction of anti-inflammatory activity. QSAR models with high squared correlation coefficients of up to 0.962 for CoMFA, 0.989 for CoMSIA-I and 0.987 for CoMSIA-II were established. The robustness of the model was confirmed with the help of leave-one-out cross-validation having values of 0.554 for CoMFA, 0.6 for CoMSIA-I and 0.597 for CoMSIA-II, respectively. Theoretical results were in accordance with the experimental data. Developed models highlighted the importance of steric, electrostatic, hydrophobic and donor descriptors for anti-inflammatory activity.