Work

Integrated spectroscopic and computational study of piroctone olamine and its interactions with selected protein targets

Year: 2025

Type: article

Abstract: Piroctone olamine, an antifungal agent used in anti-dandruff cosmetics, was studied to characterize its structure and physicochemical properties, along with its complex with 2-amino-1-ethanol. Using DFT methods, geometry optimization and calculations of thermodynamic, electronic, and reactivity parameters were performed. Spectroscopic techniques (FTIR, Raman, UV–Vis, and spectrofluorimetry) supported experimental data interpretation. Molecular docking and dynamics simulations revealed stable piroctone-protein interactions, indicating potential pharmacological relevance beyond antifungal activity. This research enhances understanding of 1-hydroxy-2-pyridinone derivatives and their broader therapeutic potential.

Source: Structural Chemistry

DOI: 10.1007/s11224-025-02558-8

Author: Tadeusz W. Inglot

Institution: Medical University of Lublin

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,990

Funders: Infrastruktura PL-Grid, Academic Computer Centre Cyfronet, AGH University of Science and Technology