The inclusion of the majority of heterocycle fragments in the pharmaceutical arena currently on drug discovery, combined with their inherent adaptability and distinctive physicochemical features, has established them as true pillars of therapeutic/medicinal chemistry. Besides from the medications, numerous others are being researched for their potential anti-carcinogenic behavior. In this current study, a newly synthesized TTCPE molecular structure from carbinol extract of Aeglemarmelos leaves has been confirmed by GC-MS results, and structural characteristics are reported. The quantum chemical simulated calculations were employed using a versatile basis set -B3LYP/6-311++G(d,p) approach. The optimized structure with the minimum energy confirmation was carried out using Potential scan energy (PES) analysis and the optimized with atom numbering scheme of TTCPE discovered strength of the bond parameters and compared with XRD data. Experimental and theoretical spectral characterizations were accomplished and the vibrational wavenumbers provide an affordable correlation with the experimental value. The UV–Vis electronic spectra associated with the gas phase and various solvent-liquid phases were obtained by TD-SCF methods. The high stabilization energy E(2) value is 128.06 kcal/mol executed by the NBO method along with the lone pair of interaction types in the header composite. The MEP map, HOMO-LUMO- intermolecular charge transfer (ICT) was completed by gas and different solvents and their corresponding energy parameters were evaluated. Fukui function describes reactive sites on TTCPE that were investigated. The topological analysis of LOL, ELF, and RDG was performed. The five principles of Lipinski are used to perform drug-likeness qualities. Furthermore, a molecular docking technique was used to compare ligand to several protein inhibitor targets (1H8X, 6R7T, and 6DX5) and the corresponding parameters were calculated. As a result, the header composite identifies an alternative anticancer treatment agent.
The plant source based on natural material products cover a major sector of the biomedical and medical field then the focus on plant research has been increased worldwide.We have performed a structural investigation and spectroscopic studies of a natural plant material product cyclitol: D-Pinitol.The spectroscopic properties of D-Pinitol were analyzed in the present study using FT-IR, FT-Raman spectra in the region of FT-IR (4000-400cm -1 and FT-Raman cm -1 ).The vibrational frequencies were obtained by DFT-B3LYP/-311++G(d,p) as a basis set.The optimized geometry of D-Pinitol has been elucidated using, vibrational assignment and calculation of potential energy distribution (PED).The charges of atoms and electronic structural system NBO/NLMO.The molecular electrostatic surface and reactivity of this natural molecule have been calculated.The UV-Vis spectrum has been recorded in methanol solvent (MeOH) and electronic properties such as frontier orbitals (FMOs) calculated HOMO-LUMO is measure by the TD-DFT approach.Docking simulation is powerful way to figure out the binding structure of a substrate in its receptor.
The FT-IR and FT-Raman vibrational spectra of selegiline were recorded. The optimized geometry and wavenumbers in the ground state were calculated using density functional (B3LYP) method with standard 6-31G(d,p) basis set. The computed B3LYP/6-31G(d,p) results show the best agreement with the experimental values over the other methods. Natural bond orbital analysis of selegiline is also carried out, which confirms the occurrence of strong intermolecular bonding, stability of the molecule arising from hyperconjugative interactions, and charge delocalization. The electric dipole moment (α), polarizability (α), and first hyperpolarizability (β0) which results also show that the selegiline might have microscopic non-linear optical behavior with non-zero values. The calculated HOMO and LUMO energies show that charge transfer occur in the molecule. The results of the calculations were applied to simulated spectra of the title compound, which show excellent agreement with observed spectra.
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