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

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.