Quantitative Structure-Activity Relationship Evaluation of MDA-MB-231 Cell Anti-Proliferative Leads

In the present endeavor, for the dataset of 219 in vitro MDA-MB-231 TNBC cell antagonists, a (QSAR) quantitative structure-activity relationships model has been carried out. The quantitative and explicative assessments were performed to identify inconspicuous yet pre-eminent structural features that govern the anti-tumor activity of these compounds. GA-MLR (genetic algorithm multi-linear regression) methodology was employed to build statistically robust and highly predictive multiple QSAR models, abiding by the OECD guidelines. Thoroughly validated QSAR models attained values for various statistical parameters well above the threshold values (i.e., R-2 = 0.79, Q(LOO)(2) = 0.77, Q(LMO)(2) = 0.76-0.77, Q(2)-F-n = 0.72-0.76). Both de novo QSAR models have a sound balance of descriptive and statistical approaches. Decidedly, these QSAR models are serviceable in the development of MDA-MB-231 TNBC cell antagonists.

Automated summary

In this study, a quantitative structure-activity relationships (QSAR) model was developed for 219 in vitro MDA-MB-231 TNBC cell antagonists, identifying significant structural features governing anti-tumor activity. The GA-MLR methodology was utilized to build highly predictive QSAR models that adhered to OECD guidelines and demonstrated robust statistical parameters above threshold values. These validated QSAR models exhibit a balance of description and statistical approaches, proving their utility in the development of MDA-MB-231 TNBC cell antagonists.