Open AccessIn silico studies of isatinyl-2-aminobenzoylhydrazone transition metal complexes against cyclin-dependent kinase 6 (CDK6)
Author(s) -
Yesaya Reformyada Nusantoro,
Arif Fadlan
Publication year - 2021
Publication title -
pharmacy reports
Language(s) - English
Resource type - Journals
ISSN - 2798-9798
DOI - 10.51511/pr.4
Subject(s) - protein data bank (rcsb pdb) , cyclin dependent kinase 6 , chemistry , kinase , docking (animal) , in silico , biochemistry , lipinski's rule of five , stereochemistry , cyclin dependent kinase 2 , protein kinase a , medicine , nursing , gene
Cyclin-dependent kinase 6 (CDK6) is an important member of protein kinases, involving in many cellular pathways especialy cell cycle progression. Thus, CDK6 is a promising target in cancer therapy. This report aims to predict inhibiton of CDK6 by some complex compounds by using molecular docking and pharmacological properties analysis. Those compounds are isatinyl-2-aminobenzoylhydrazone (ISABH) and cobalt (II), nickel (II), copper (II), and zinc (II) transition metal complexes. The molecular docking against CDK6 (PDB code: 3NUP) revealed that ISABH/ISABH-transition metal complexes established ligand-protein interaction as expressed by negative binding affinity values. Drug-likeness by SwissADME indicated that ISABH and Ni-ISABH met the Lipinski’s rule of five. Both compounds also showed reasonable pharmacological criteria by admetSAR.