Spectroscopic and quantum chemical characterization of 4-[2-(2-Amino-4,7-dihydro-4-oxo-3 H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid with molecular docking and cytotoxicity insights for targeting NSCLC.

In this present work, the structural, spectroscopic and biological evaluation studies of 4-[2-(2-Amino-4,7-dihydro-4-oxo-3 H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic acid molecule were carried out. The optimized molecular structure, structural properties, and harmonic vibrational frequencies were calculated based on density functional theory using Gaussian 09 software. The UV-Visible spectra analysis shows an electronic transition associated with the conjugated system of the molecule. Frontier molecular orbitals analysis reveals information about the kinetic stability and bioactivity of the molecule. The chemical reactivity and charge distribution within the molecule were assessed through Mulliken atomic charge distribution analysis. The molecular docking analysis indicates that the title molecule can act as a novel inhibitor of Mesenchymal-Epithelial Transition receptor, responsible for non-small cell lung cancer. Furthermore, the in vitro cytotoxicity study confirmed moderate cytotoxicity against A549 non-small cell lung cancer cell line. The pharmacokinetic and drug-likeness profile of the molecule were also evaluated. Thus, the present study provides the way for the development of effective drugs in the treatment of non-small cell lung cancer.