Theoretical Studies on the Structure and Properties of Bisubstituted Derivatives of Curcumin

• DOI: 10.1002/adts.202500009
• Publication Date: 2025-04-16T03:21:31Z
• Authors: Buwei Tian; Xiaoyu Li; Min Zhang

Abstract Curcumin is a diketone compound extracted from the rhizomes of number plants in Zingiberaceae family and has wide range pharmacological activities. In order to improve its shortcomings such as poor stability low bioavailability, it often modified into monocarbonyl derivatives. present study, fluoro‐ hydroxy‐substituted curcumin derivatives (compounds 1a–1e 2a–2e) are systematically investigated through chemical calculations. Based on most stable geometry each substituent, vibrational frequencies, Conceptual Density Function Theory index (CDFT), Atoms Molecule (AIM), molecular docking analyzed structure‐activity relationships (SAR) derived. The results show that both fluorine substitution hydroxyl contribute reactivity molecules, with substituents showing stronger willingness react. presence aqueous solution system improves compounds. provide new important information further grasp structure properties also reference guidance for design development drugs.