@article{article_1641395, title={Importance of PTDP in Alzheimer’s Disease Treatment: Quantum Calculations, ADME Profile, and Molecular Docking Approaches}, journal={Bilecik Şeyh Edebali Üniversitesi Fen Bilimleri Dergisi}, volume={12}, pages={534–546}, year={2025}, DOI={10.35193/bseufbd.1641395}, author={Ata, Ahmet Çağrı and Kartal, Barış and Tanrıverdi, Aslıhan Aycan and Yıldıko, Ümit}, keywords={Alzheimer Disease, DFT, Molecular Modelling, Pyrazole}, abstract={Alzheimer’s disease (AD) is an age-related neurodegenerative brain disorder that significantly affects learning, memory, and behavior. In this study, molecule, **N-phenyl-5-(1H-pyrrol-2-yl)-3-(p-tolyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide (PTDP)**, was evaluated as a potential inhibitor for AD. Density functional theory (DFT) calculations were performed using the B3LYP and B3PW91 functional methods with the 6-311G(d,p) basis set. Key parameters such as thermal properties, HOMO-LUMO energy levels, dipole moment, polarizability, chemical reactivity descriptors, and molecular electrostatic potential (MEPS) were computed and visualized. The energy gap (∆E) for the PTDP molecule was determined as 3.603 eV with the B3LYP method and 3.977 eV with the B3PW91 method, providing significant insights into its electronic properties and reactivity. Additionally, non-linear optical (NLO) properties demonstrated functional method-dependent variations, with the B3LYP calculation showing a high x-component dipole moment (5.9430 D), while the B3PW91 method revealed greater asymmetry in electron density distribution. These findings suggest PTDP’s potential for AD treatment and NLO applications. Molecular docking results also showed that PTDP has a good binding profile towards the receptor molecule. Pharmacokinetic properties of the PTDP molecule were also examined using ADMET analysis, which is important in drug discovery and development. Additionally, energy frameworks, molecular docking results and DFT calculation were performed, and the results showed that the pyrazole carbothioamide group is important for Alzheimer’s disease (AD) activity.}, number={2}, publisher={Bilecik Seyh Edebali University}