Designing of Trifluoromethyl Substituted Pyrimidine Pharmacophore for Antiprostate Activity through a Collective Computational Approach

Abstract: Background: Prostate cancer is one of the leading causes death. Though many drugs are being used as effective anticancer agents resistance and side effects necessitates development target selective safe agents. Objectives: The objectives our work were to identify important pharmacophoric features correlate structure Trifluoro substituted pyrimidine predict their activity using QSAR, pharmacophore modelling, docking studies. Materials Methods: In this research investigation molecular modelling approach was adopted develop efficacious derivatives Results: Statistically significant models generated 2D-MLR method (correlation coefficient (r2) 0.9207 a Leave-one-out cross-validated correlation (q2) 0.8187) 3D QSAR studies by SA-kNN (q2 = 0.723). 2D indicated SssNHcount H- bond acceptor groups augment activity. Similarly, results requirement less electronegative steric substituents. Essential such aromatic hydrogen compounds interact with highlighted mapping. These prompted us design new molecules lead grow tool. Designed screened for drug likeness, toxicity SWISS ADME, Osiris PASS respectively. Finally binding affinities designed studied on EGFR 1M17. Conclusion: Thus, these collectively have helped establish relationship between nucleus Keywords: cancer, Combilib, PASS, OSIRIS, Docking.