Affiliation:
1. Departamento de Ciencias Químicas, Facultad de Estudios Superiores Cuautitlán Campo 1 Universidad Nacional Autónoma de México, Avenida 1o de Mayo s/n, Colonia Santa María las Torres, Cuautitlán Izcalli Estado de México 54740 México
2. Centro de Física Aplicada y Tecnología Avanzada Universidad Nacional Autónoma de México, Boulevard Juriquilla Querétaro 76230 México
Abstract
AbstractThe 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 of the ligand and the hydrogen bonding with three different kinases, two of CDK6 and one of CDK4 type. Docking results are similar and complementary with literature reports using molecular dynamics, were hydrogen bonding was obtained and analyzed. The promiscuity of three kinases with palbociclib was detected by the docking results, thus, palbociclib could be used in other types of cancer besides myeloid leukemia. Some similarities are found with CDK4/CDK6 kinases which allow us to determine that palbociclib could be used to control other resistant inhibitor types of cancer.
Subject
Molecular Biology,Molecular Medicine,General Chemistry,Biochemistry,General Medicine,Bioengineering
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