In silico studies of isatinyl-2-aminobenzoylhydrazone transition metal complexes against cyclin-dependent kinase 6 (CDK6)

Yesaya Reformyada Nusantoro; Arif Fadlan

doi:10.51511/pr.4

Yesaya Reformyada Nusantoro Department of Chemistry, Institut Teknologi Sepuluh Nopember, Surabaya, Indonesia
Arif Fadlan Department of Chemistry, Institut Teknologi Sepuluh Nopember, Surabaya, Indonesia https://orcid.org/0000-0002-6138-4015

Keywords: CDK-6 inhibitors, drug-likeness, ADMET, isatinyl-2-aminobenzoylhydrazone, molecular docking, transition metal complex, cancer therapy, transition metal, metal complexes, complex compounds, pharmacological properties, cyclin dependent kinase, cycle progression, cellular pathways

Abstract

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.

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