Using the Gaussian09 software package, N-(6-(2-(dimethylamino)ethoxy)-5-fluoropyridin-3-yl)-2-(4-fluorophenyl)-5-(trifluoromethyl)pyrazolo[1,5 α]pyrimidine-7-amine(DFPA) the theoretically optimal molecular structure, vibration frequencies and related vibrational movements of the molecule were researched. The DFT(B3PW91 and B3LYP) techniques' 6-311G(d,p) basis set was used to perform quantum chemical computations. HOMO and LUMO analysis were performed for charge transfer in the molecule. NBO analysis was used to examine the stability of the molecule as a result of both charge delocalization and hyperconjugative interaction. DFT approach was used to perform MEP and expected infrared sensitivities and Raman activity are also presented. Geometric parameters of both calculated DFT methods are compatible. Binding affinity values and molecular coupling studies show that the title substance forms a stable complex with MtPanK and PanK. It is possible that the molecule has inhibitory activity against MtPanK and PanK, paving the way for new anti-tuberculosis drugs’ the development.

The structural characterization of the 5.5",7"-trihydroxy-3,7-dimethoxy-4'-4"-O-biflavone (TDOB) molecule was done in this study. Based on the molecule's stable phase geometry, entire calculations were done by use of the detailed CAM-B3LYP and PBEPBE approach with SDD and LanL2DZ. In addition, a variety of HOMO-LUMO energy ranges, natural bond inter-orbital and inter-orbital interactions, and electro-static surface mapping operations were as well carried out. The specific binding location and mechanism of the ligand on the protein were studied using molecular docking. In the study, affinity scores for TDOB-AKR1B1 (Aldose Reductase) (PDB: 4ICC) and (PDB: 4IGS) were found to be -8.559 cal/mol and -5.461 cal/mol, respectively. 4ICC receptor binding score was found to be greater. The inhibitory properties of TDOB were investigated against the enzymes 4ICC and 4IGS, both of which showed effective inhibition.

In this study, theoretic analyses were executed on the optimized geometric structure of 3-(6-(3-aminophenyl)thiazolo[3,2-b][1.2.4]triazol-2-yl)-2H-chromen-2-one (ATTC). The basis sets for these theoretical research were B3LYP/DGDZVP and B3LYP/6-311G(d,p). To determine the stability and molecular reactiveness of the molecule, energy range, the HOMO-LUMO energies, softhood (s), hardhood (η), electronic negativity (χ), and chemical potential (μ) characteristics were employed. The second array decay energy E(2) values of the molecule, which indicates the ATTC molecule’s the bioactivite, were determined with the native bond orbital (NBO) analysis. The ATTC molecule’s the reactive behavior is further studied using simulated the molecular electrostatic potential (MEP) surface’s calculations. The overall electron intensity and mulliken atomic charge distribution found by MEP area research gave proof that the molecule's reactive area existed. The ATTC molecule will continue to be a crucial therapeutic agent to Alzheimer disease’s the treatment Alzheimer disease thanks to molecular docking study. The highest binding affinity was observed as a docking score of -10,681 Kcal/mol.

The 6-311G(d,p) and SDD basis sets have been used to calculate the vibration frequencies, and the DFT/B3LYP approach was used to optimize the structure. The energy gap of the molecule has been calculated using the lowest unoccupied molecular orbital (LUMO) with the highest occupied molecular orbital (HOMO). The stability and charge delocalization of the Title molecule have been investigated using natural bond orbital (NBO) analysis. The dipole moment, polarizability, and first-order hyperpolarizability, as well as the molecular electrostatic potentially (MEP) and thermodynamic features, have been used to compute the nonlinear optical (NLO) behavior of the title molecule. The Schrödinger program was used to conduct molecular docking works to determine information about the interactions between the AChE and BChE enzymes and the chemical. In addition, a molecular docking study was analyzed for compounds PEP with AChE and BChE synthase binding protenins (PDB:4M0E) and (PDB:6SAM) using the Discovery Studio 2021 Client program. Compound AChE showed -7.105 kcal/mol while compounds BChE showed a inding score of -7.784 kcal/mol.

In this study, quantum chemical studies of diethanolamine dithiocarbamate (DADC) RAFT compound were carried out. For this purpose, the composite was optimized by using the DFT / B3LYP method 6-311G and the B3PW91 method SDD basis set. By using the optimized structure obtained according to the GIAO method, 1H and 13C NMR chemical shift values in the gas phase were calculated. According to the results obtained, it was seen that the theoretical data were coherent with the experimental data. In addition, in the theoretical part of the study, the FT-IR frequency values of the compound synthesized by using the same methods and basic set were compared experimentally and theoretically. In addition, the structure details and analysis of molecules, electronic properties such as HOMO and LUMO energies, molecular electrostatic potential (MEP) and thermodynamic properties have been performed. The electric dipole moment (μ) and the initial hyperpolarizability (β) values of the studied molecule were calculated by using ab initio quantum mechanical calculations. In addition, the calculated results show that the (DADC) molecule can have nonlinear optical (NLO) behavior with nonzero values. Neutral Band Orbital (NBO) analysis has been calculated with DFT / B3PW91/SDD basis set.