Identification of natural product as selective PI3Kα inhibitor against NSCLC: multi-ligand pharmacophore modeling, molecular docking, ADME, DFT, and MD simulations
Debojyoti Halder, Subham Das, R. S. Jeyaprakash
Topics & Concepts
PharmacophoreADMEVirtual screeningIn silicoDocking (animal)Natural productChemistryComputational biologySmall moleculeLigand (biochemistry)Combinatorial chemistryStereochemistryBiologyBiochemistryIn vitroMedicineGeneReceptorNursingSynthesis and biological activityPI3K/AKT/mTOR signaling in cancerComputational Drug Discovery Methods