Acetogenins as potential checkpoint-2 kinase inhibitors: an in silico analysis

Abstract

Acetogenins are known anticancer agents present in the family Annonaceae. Drugs which can downregulate checkpoint kinase 2 (CHK2) in the ataxia telangiectasia mutated (ATM) signaling pathway are known to enhance chemosensitizing and radiosensitizing effects in cancer therapy. In the present study, the effect of 20 acetogenin compounds on CHK2 kinase is evaluated using Molecular docking studies. Twenty different acetogenin structures were retrieved from Pubchem. The physicochemical properties and absorption, distribution, metabolism, excretion, and toxicity (ADMET) were predicted. In silico virtual screening simulation was performed against CHK2 kinase. Among the 20 acetogenin compounds, Glabracin A showed the highest binding energy of − 14.9 kcal/mol. All the other acetogenins showed good binding energy of − 6.4 to − 7.4 kcal/mol with at least one or more hydrogen bonds. In silico analysis evidences acetogenins as good CHK2 inhibitors.