Abstract:The optimized geometry of palbociclib, (PD 0332991) (8‐cyclopentyl‐6‐ethanoyl‐5‐methyl‐2‐(5‐(piperazin‐1‐yl)pyridin‐2‐ylamino)pyrido[2,3‐d]pyrimidin‐7(8H)‐one), electrostatic potential map, molecular orbitals were calculated using the density functional theory. The geometry was used in a molecular docking study of palbociclib‐kinase complexes, results could be explained by the charge of the nitrogen and oxygen atoms within the palbociclib. Energy gap of HOMO‐LUMO surfaces, could help to explain the reactivity … Show more
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