Molecular structure solvent–solute, electronic, topology and dynamics simulation studies on 2-[[1-(cyclopropyl methoxy)-4-hydroxy-2-oxoquinoline-3-carbonyl] amino] acetic acid- an effective CKD drug

Abstract

The current theoretical work analyzes the optimal structure and vibrational assignments of 2-[[1-(cyclopropyl methox)-4-hydroxy-2-oxoquinoline-3-carbonyl] amino] acetic acid (2C2O), examined theoretically through DFT method. PED values were calculated, and vibrational assignments have been determined. Studies employing FT-IR and FT-Raman methods were explored in both experimental and theoretical scenarios. By using Gaussian 09W, structural optimization, and bond parameters are examined. MEP differentiates nucleophilic and electrophilic sites and establishes a molecules 3-dinemsional charge distribution using gas and solvent phases. Global descriptors and band gap energies are provided using the Frontier Molecular Orbital(FMO) study. The electron delocalization resulting from hyperconjucation can be understood by using the NBO method. The TD-DFT technique and IEFPCM model were utilized to stimulate the UV spectra of the title compound. FUKUI function used to trace the area of reactive sites. Topological explorations were scrutinized using the Multiwave function. The title chemical exhibits a promising pharmacological profile. In this research, we assess its bioactivity and drug likeness. Molecular docking using Autodock technique reveals the compounds inhibiting effect on receptors. Analysis of the protein–ligand complexes stability was done using MD simulations.