Work

In Silico Toxicity Profiling of Benzophenone-3 With Focus on Developmental and Metabolic Pathways

Year: 2026

Type: article

Abstract: Objective: This study aims to evaluate the developmental toxicity potential of Benzophenone-3 (BP-3), a widely used ultraviolet (UV) filter in personal care products, through in silico analyses.Material and Method: The toxicological properties of BP-3 were predicted using the ProTox and deTOX platforms. Developmental toxicity was modeled specifically for the first, second, and third trimesters of pregnancy. Additionally, the potential interactions of BP-3 with human cytochrome P450 enzymes (CYP1A2, CYP2C19, CYP2D6) were investigated via molecular docking analyses.Result and Discussion: Literature data confirm that BP-3 can cross the placental barrier and enter systemic circulation. In silico predictions indicated a high developmental toxicity potential, particularly during the second trimester (probability: 0.952). Molecular docking analyses revealed strong binding affinity of BP-3 to CYP1A2, as well as notable interactions with CYP2C19 and CYP2D6, suggesting possible interference with drug metabolism and endocrine regulation. The findings were further supported by structural toxicity contribution mapping, highlighting specific molecular regions responsible for toxicity.

Source: Ankara Universitesi Eczacilik Fakultesi Dergisi

DOI: 10.33483/jfpau.1747733

Authors: Mehmethan Yıldırım, Neslihan Özdemir, Serap Yalcin Azarkan, Habibe Sema Arslan Unal

Institution: Ahi Evran University

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

SDG: Good health and well-being

Open Access status: diamond

Funder: Ahi Evran Üniversitesi