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

Authors

Denny Satria, Department of Pharmaceutical Biology, Faculty of Pharmacy, Universitas Sumatera Utara, Medan, IndonesiaFollow
Syukur Berkat Berkat Waruwu, Pharmacist Professional Education, Faculty of Pharmacy and Health Sciences, Universitas Sari Mutiara Indonesia, Medan, IndonesiaFollow
Eti Nurwening Nurwening Sholikhah, Department of Pharmacology, Faculty of Medicine, Public Health and Nursing, Universitas Gadjah Mada, Yogyakarta, IndonesiaFollow
Mustofa Nurwening Mustofa, Department of Pharmacology, Faculty of Medicine, Public Health and Nursing, Universitas Gadjah Mada, Yogyakarta, IndonesiaFollow
Pamungkas Bagus Bagus Satriyo, Department of Pharmacology, Faculty of Medicine, Public Health and Nursing, Universitas Gadjah Mada, Yogyakarta, IndonesiaFollow
Tutik Dwi Dwi Wahyuningsih, Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Yogyakarta, IndonesiaFollow
Hesti L L. Wiraswati, Parasitology Division, Department of Biomedical Science, Faculty of Medicine, Universitas Padjadjaran, Bandung, IndonesiaFollow
Ema Damayanti, Research Center for Food Technology and Processing, National Research and Innovation Agency, Gunungkidul, IndonesiaFollow

Abstract

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.

Keywords

ADMET prediction, Breast cancer, Pyrazolines, Molecular docking, MD simulation

Subject Area

Chemistry

Article Type

Article

First Page

512

Last Page

524

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

How to Cite this Article

Satria, Denny; Waruwu, Syukur Berkat Berkat; Sholikhah, Eti Nurwening Nurwening; Mustofa, Mustofa Nurwening; Satriyo, Pamungkas Bagus Bagus; Wahyuningsih, Tutik Dwi Dwi; Wiraswati, Hesti L L.; and Damayanti, Ema (2026) "In Silico Study of N-Pyrazoline Derivate Compounds as Anticancer Through Inhibition of PI3K and PR Expression," Baghdad Science Journal: Vol. 23: Iss. 2, Article 9.
DOI: https://doi.org/10.21123/2411-7986.5201