Toxicity prediction and analysis of flavonoid apigenin as a histone deacetylase inhibitor: an in-silico approach

Abstract

Occurrence of cancer is driving up on a global scale that exerts greater implications on the physical, psychological and economic stability of the human population. In the present context, numerous research studies are being conducted to explore and discover the drug molecule as an anticancer agent. Diverse scales of avonoids entail the human diet, and they displayed prospective curative effects against an array of ailments. Among various categories of avonoids, apigenin a trihydroxy avone has been proven to have various pharmacological effects. Molecular docking is a key tool in structural molecular biology and computer assisted drug design. In this study, HDAC inhibitory action of apigenin and its probable toxicity was assessed by docking study using Auto dock platform. Toxicity predictions were evaluated by using tools such as CarcinoPred for carcinogenicity study, pkCSM for ADMET analysis, ProTox-II for rodent oral toxicity, lazar for estimating mutagenicity, BOILED Egg plot analysis for examining the gastrointestinal absorption and blood brain permeability, PASS prediction to identify the various biological functions and DruLiTo program to compute the drug likeness property.

In vitro biological studies and computational prediction-based analyses of pyrazolo[1,5-a]pyrimidine derivatives

“…Computational toxicity estimations of the two pyrazolo[1,5- a ]pyrimidines 12a and 12b were calculated using the free ProTox-II website ( ). 99 The four toxicity endpoints of the two pyrazolo[1,5- a ]pyrimidines 12a and 12b, such as carcinogenicity, cytotoxicity, mutagenicity, and immunotoxicity, were predicted with a probability of more than 70%, which refers to the prediction's confidence estimate (confidence score). Additionally, the median lethal dose (LD 50 , mg kg −1 ) and toxicity class were predicted.…”