In our presented research, we made an attempt to predict the 3D model for PI3K (P110 α) subunit mutant protein using homology modeling approaches. To investigate deeper into the predicted structure, we further performed a molecular dynamics simulation for 10 ns and calculated several supporting analyses for structural properties such as RMSD, radius of gyration, and the total energy calculation to support the predicted structured model of PI3K (P110 α) subunit mutant protein. The present findings led us to conclude that the proposed model is stereochemically stable. The overall PROCHECK G factor for the homology-modeled structure was −0.04 On the basis of the virtual screening for PI3K (P110 α) subunit mutant protein we observed that four ligands showed the best derivatives of pyrazolo pyrimidine, 5a: -21.44 kcal/mol; pyrazolo pyrimidine 10: -17.67 kcal/mol; pyrimidine, 25: -16.44 kcal/mol; Sorafenib: -13.4 kcal/mol which can be considered as a good drug molecule to inhibit mutations of PI3K (P110 α) subunit protein.
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