The second method not contains the detail electronic correlation details. Generally, DFT and HF quantum computational methods are utilized to predict the quantum states in many electron systems that are available in the molecule. In addition, the biological activity of antipsychotic nature in bipolar disorders for 5TDOP has been explained by molecular docking (protein-ligand) analysis. The molecular reactivities of electrophilic and nucleophilic characters are calculated using Fukui function and MEP surface analyses. The electronic properties are found by UV-Vis and HOMO-LUMO analyses with their fundamental chemical parameters. The stability of molecule was studied by Potential Energy Scan analysis (PES). Molecular geometry, vibrational frequencies, molecular surface analysis and chemical reactivities are calculated using density functional theory with B3LYP method with 6–311++G(d,p) basis set. In the present study, the experimental and the theoretical spectroscopic (FT-IR, FT-Raman and UV-Vis) characterizations for 5TDOP have been reported. So, to characterize and to know the properties of the 5TDOP, the spectroscopy and quantum chemical calculations are considered since that is not reported in literature. The compound has biological and chemical importance. Gambhire et al reported the enhanced oral delivery with asenapine maleate that taking from the solid lipid nanoparticles (pharmacokinetic and brain distribution evaluations). Mainkar et al presented the ireland-claisen rearrangement strategy for the synthesis of schizophrenia drug, (+)-asenapine. 5TDOP drug is approved by FDA for schizophrenia acute treatment and for the acute treatment of manic related to bipolar I disorder. The diseases namely schizophrenia, bipolar disorders cause serious neuropsychiatric disorders along with substantial health risks in patients. 5TDOP is a drug for Schizophrenia and bipolar disorders. Now a days, many of the people are affected by bipolar I mental disorder due to stress. Antipsychotic drugs (APDs) are used for the treatment of schizophrenia and are also commonly used in the treatment of bipolar disorder with psychotic symptoms that is referred to bipolar I disorder. Miller et al reported that 5TDOP is an antipsychotic drug that has the aforesaid substituents. It has aromatic nature which is a main feature of organic compound. 5TDOP compound has heterocyclic intermediate substituent pyrrole which is widely used in pharmaceuticals, production of agrochemicals, synthesis of dyes, photographic chemicals etc. In addition, dibenzoxepines and pyrrole derivatives play an essential role in wide range of biological activities such as DNA binding, antimicrobial, antioxidant, enzyme/receptor interactions, antidepressant, bipolar disorder, plasma therapy etc. This contains oxygen and three double bonds with seven-membered ring structure. Oxepin is a heterocycle derivative that is acted as tricyclic antidepressant. It has two benzene rings that are attached with oxepinopyrrole ring with electrophilic functional groups (C–O, N–C and C–Cl). (3aS,12bS)-5-Chlor-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzooxepinopyrrol (5TDOP) is a dibenzoxepine derivative compound. To study the biological activity of the title compound, molecular docking has been performed which suggests that the title molecule may act as a membrane permeable inhibitor. The Non-Linear Optics (NLO) for non-linear optical effects and the Natural Bond Orbital (NBO) for charge delocalization were studied. The electrophilic and nucleophilic regions have been shown by Fukui functions. Molecular Electrostatic Potential (MEP), Electron Localization Function (ELF) and Localized Orbital Locator (LOL) have been depicted to know the chemically active regions. The electronic properties of the title compound have been explained by UV-Vis and HOMO-LUMO analyses that describe the charge transfer between the atoms of the molecule. The geometrical parameters, PED (Potential Energy Distribution) assignments have also been reported. Further, the structure is characterized spectroscopically by FT-IR and FT-Raman techniques to know the functional group and chemically active atoms. The minimum energy conformer has been found by PES (Potential Energy Surface) and then the structure is optimized. So, the molecule (3aS,12bS)-5-Chlor-2-methyl-2,3,3a,12b-tetrahydro-1H-dibenzooxepinopyrrol has been characterized by DFT (Density Functional Theory) approach to predict the important properties of it. The dibenzoxepines derivatives have found a broad application in biological and pharmaceutical fields as new prospective drugs.
0 kommentar(er)
