Integrated structural, vibrational, thermal, and optical characterization of a zinc-based organic–inorganic hybrid with DFT and molecular docking insights into its biological properties

RSC Advances 2026 Open access

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Authors: Hiba Khlifi, Mashael A. Alghamdi, Intissar Tababi, Hayet Edziri, Marwa Melliti, Ahlem Guesmi, Hossam H. Nasrallah, Noureddine Mhadhbi, Naoufel Ben Hamadi, Houcine Naïli
DOI: 10.1039/d6ra03131e
Cited by: 1
References: 66

Abstract

ADME analysis suggests acceptable drug-likeness, high gastrointestinal absorption, and favorable pharmacokinetic characteristics. Molecular docking studies toward DNA gyrase and LasR proteins reveal moderate binding affinities relative to Ciprofloxacin, supporting the experimentally observed antibacterial activity. Furthermore, the compound exhibits significant antibacterial and antibiofilm activities against both Gram-positive and Gram-negative bacteria. These findings highlight the multifunctional character of this zinc-based hybrid material, combining structural stability, semiconducting behavior, and promising biological activity.

Fields of Study & Subjects

Metal-Organic Frameworks: Synthesis and Applications Nonlinear Optical Materials Research Luminescence and Fluorescent Materials

Publication details

Journal / source
RSC Advances
Publisher
Royal Society of Chemistry (RSC)
Volume
16
Issue
27
Pages
24964–24985
Publication date
1 January 2026
Language
EN