Results in Chemistry (Jan 2024)
Anti-fibrinolytic activity, electron delocalization, vibrational spectra, drug - likeness properties and bio-activity studies on Anagrelide
Abstract
DFT-based quantum mechanical calculations, electron behaviour, biological properties of the Anagrelide with an IUPAC name of (6,7-dichloro-3,5-dihydro-1H-Imidazo[2,1,-b]quinazolin-2-one) is probed using Gaussian 09 W and Gauss View 6 programs, with B3LYP / 6–311++ G (d, p) basis set. The optimized geometrical properties and structure were tabulated and modelled. A systematic approach has been adopted for FTIR and Raman spectroscopic studies and its vibrational PED% assignments, with the help of VEDA software, were employed. NLO properties and its calculations in gas phase, and four sets of green solvents were calculated. Simulated UV spectroscopy analysis was explored using the TD-DFT with the IEFPCM model, and spectrum was made using the help of Gauss-sum. Since there is a correlation between the energy of the FMOs and their optical properties, those orbitals were mapped, and ΔEHomo-Lumo (ΔE) values were evaluated. NBO analysis has been employed to examine the stability, resulting from its intra-molecular and intermolecular hyper conjugative interactions owing to charge delocalization. Mulliken's charges distribution of the title molecule was computed to look at their electrophilic and nucleophilic activities. Analyses of the MESP were carried out for various solvents. Anagrelide was theoretically subjected to an explicit topological surface analysis using the wavefunction analyzer and multiwfn software to look at the compound's reactivity and wave functional properties LOL, and ELF. In order to study the biological activity as an anticoagulant, a platelet aggregation inhibitor, and a vasodilator, Anagrelide was utilized as a ligand with several target proteins in molecular docking and Drug-likeliness. The outcomes of molecular docking experiments proved the ligand's potency as an antifibrinolytic medication.
