Pyrazolines as potential anti-Alzheimer's agents: DFT, molecular docking, enzyme inhibition and pharmacokinetic studies
Valkiria Machado, Arthur Ribeiro Cenci, Kerolain Faoro Teixeira, Larissa Sens, Tiago Tizziani, Ricardo José Nunes, Leonardo L. G. Ferreira, Rosendo Augusto Yunes, Louis P. Sandjo, Adriano Defini Andricopulo, Aldo Sena de Oliveira · RSC Medicinal Chemistry · 2022
value of 58 nM. Molecular docking studies revealed two important π-π interactions with residues Trp 286 and Tyr 341. A correlation between the HOMO-1 surface and AChE inhibition was observed. ADMET assays demonstrated a good profile for compound 2B. From the abovementioned findings, a new avenue of compound 2B analogues could be explored to develop anti-AD agents.