In Silico Study of N-Pyrazoline Derivate Compounds as Anticancer Through Inhibition of PI3K and PR Expression

Breast cancer treatment has many options directed at therapeutic targets, but some remain incurable, so new therapies are needed. Pyrazoline has shown various biological activities, one of which is anticancer effectiveness. The purpose of this study was to conduct an in silico analysis of Pyrazoline inhibition of PI3K and PR proteins using docking and MD simulation methods. Predictions of toxicity and pharmacokinetics, including absorption, distribution, metabolism, excretion, and toxicity, were also conducted computationally. The analysis showed that the Pyrazoline compound had interactions with ligands of PI3K proteins and PR proteins. Pharmacokinetic predictions showed that the compound in the human intestine was poorly absorbed, could not cross the blood-brain barrier, and had the potential to be a substrate or inhibitor of CYP, had good plasma protein binding, low clearance, slow excretion rate, short half-life, risk of hepatotoxicity, carcinogenicity, and mutagenicity. LD50 is predicted to be 1000 mg/Kg and is included in category IV. These results can guide its development, but further testing is needed to confirm.