Novel Thiosemicarbazone Quantum Dots in the Treatment of Alzheimer's Disease Combining In Silico Models Using Fingerprints and Physicochemical Descriptors.

ABSTRACT: Searching for thiosemicarbazone derivatives with the potential to inhibit acetylcholinesterase for the treatment of Alzheimer's disease (AD) is an important current goal. The QSAR_KPLS, QSAR_ANN, and QSAR_SVR models were constructed using binary fingerprints and physicochemical (PC) descriptors of 129 thiosemicarbazone compounds screened from a database of 3791 derivatives. The R ² and Q ² values for the QSAR_KPLS, QSAR_ANN, and QSAR_SVR models are greater than 0.925 and 0.713 using dendritic fingerprint (DF) and PC descriptors, respectively. The in vitro pIC₅₀ activities of four new design-oriented compounds N1, N2, N3, and N4, from the QSAR_KPLS

SUBMITTER: Minh Quang N 

PROVIDER: S-EPMC10061515 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature