Identification of interaction of 1,2,3,6-Tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid using DFT studies, molecular docking, biological activity and topology analysis for biological applications

Abstract

1,2,3,6-Tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid and its salts are present in the cells and bodily fluids of many living things, and they play a significant role in biological systems as precursors to pyrimidine nucleosides. The work aims to determine the structural and biological properties of TDPCA by theoretical and experimental spectroscopic investigations. B3LYP/6–311++G(d,p) level computations were used for all theoretical calculations. Functional groups, vibrational modes, and the aromatic nature of TDPCA have all been predicted for the molecule using FT-IR and FT-Raman spectroscopy techniques. The NBO analysis was conducted to comprehend the likely charge transfer interaction that exists in the molecule. The delocalization can be determined by the analysis of HOMO and LUMO. Low energy gap between HOMO and LUMO is shown to be predictive of electron transport and results in bioactivity in the molecule. Analysis of the molecule's topology was done to determine its reactivity. Using molecular docking, the anticancer efficacy of the drug against IA PI 3-kinase inhibitor receptors for protein targets (2WXQ) was investigated.

Keywords

• DFT
• ELF
• LOL
• RDG
• NBO analysis
• HOMO- LUMO