Comprehensive analysis of indole-2-carboxylic acid as an antioxidant drug: Spectroscopic, quantum chemical, topological and molecular docking studies

Bioactive indole-derived compounds have become increasingly important in current years owing to their wide range of biological and pharmacological uses. In this work, vibrational, electrical, physicochemical, and suppressive attributes of Indole-2-carboxylic acid (ID2CA) are predicted and analyzed. First, the molecular structure of ID2CA was refined, and its structural characteristics were computed in different environments, including polar solvents (DMSO, methanol, and water) as well as in the gas phase. A strong correlation was observed between the molecule's simulated and experimentally obtained infrared spectra. Measured UV-Visible spectra confirm the ID2CA's π→π* electronic shift, which is compatible with the computed spectra. Subsequent examination of FMO revealed intramolecular charge transfer (CT) throughout the molecule, highlighting ID2CA's bioactivity. To verify findings of the natural charge assessment and FMOs, Fukui function values were computed. ID2CA was discovered to be a significant part of the antioxidant resistance system by molecular docking studies. After performing 100 ns MD simulations and effective free energy computations with MMPBSA, durability of the best-docked protein (2C9V) was evaluated. Bull. Chem. Soc. Ethiop. 2025, 39(4), 763-780. DOI: https://dx.doi.org/10.4314/bcse.v39i4.12