Quantitative Structure-Activity Relationship Study Of Coumarin Pyrazoline Hybrid With Sulfamoyl Moiety As Anti-Cancer Agents

Abstract

A set of coumarin pyrazoline linked with sulphonamide analogues were created for prospective "LEAD"s as anti-cancer activity. The rising cancer burden, coupled with population increase, as well as the altering occurrence of various cancers connected to social and economic development, medication tolerance, and other factors, all contribute to the quest for novel chemotherapeutic drugs. A quantitative structure-activity relationship study is conducted out to further investigate the efficacy of the developed coumarin pyrazoline linked with sulphonamide analogues. A QSAR method using known coumarin sulphonamide analogues against the HeLa cell was examined to build a novel druggable model for the suppression of cancer cell growth. The QSAR models were developed using multiple linear regression analysis and then validated both internally and externally for activity prediction. For 20 coumarin sulphonamide analogues, an exact MIC values (g/ml) were obtained and matched with additional descriptor variables such as log p (o/w), MR, apol, ASA+, ASA-, and TPSA. A cross-validated coefficient of correlation (r2) was obtained as 0.47526 and a root mean square error (RMSE) of 0.33069 was obtained from the training set of 20 analogues. Furthermore, using the trainpred.fit file from the Molecular Operating Environment 2009.10 software, we have theoretically approximated the expected pIC50 for the newly developed test set, which consists of six coumarin pyrazoline linked with sulphonamide analogues, relying on this QSAR analysis. The current study's QSAR model might be beneficial in the development of a comparable set of analogues as anti-cancer drugs.