INTEGRATED EXPERIMENTAL AND COMPUTATIONAL INVESTIGATION OF A QUINOLINE-2-CARBOXYLIC ACID–3 AMINOACETOPHENONE COMPLEX: SYNTHESIS, CHARACTERIZATION, AND BIOLOGICAL EVALUATION
TL;DR
It is suggested that QCAP possesses favorable structural and electronic characteristics for potential biological applications and the carboxylic acid and carboxylate functional groups appear to play a significant role in mediating molecular interactions with biological targets, thereby contributing to the observed bioactivity.
Abstract
The present research work deals with Quinoline Carboxylic Acid-3-Aminoacetophenone [QCAP] Complex synthesis and its inhibition against anti-diabetic activity with acarbose was compared. The same complex was characterized by FT-IR, 1H NMR, 13CNMR and UV-visible spectroscopic methods. Molinspiration and pre- ADMET are used to support the drug-likeness and prediction of biological activity. The experimental findings demonstrated promising biological activity, which was further supported by density functional theory (DFT) calculations and molecular docking studies. The computational results provided additional insights into the electronic properties, molecular stability, and ligand–target interactions of QCAP. In particular, the carboxylic acid and carboxylate functional groups appear to play a significant role in mediating molecular interactions with biological targets, thereby contributing to the observed bioactivity. These findings collectively suggest that QCAP possesses favorable structural and electronic characteristics for potential biological applications.