| Title : Pyrazolines as potential anti-Alzheimer's agents: DFT, molecular docking, enzyme inhibition and pharmacokinetic studies - Machado_2022_RSC.Med.Chem_13_1644 |
| Author(s) : Machado V , Cenci AR , Teixeira KF , Sens L , Tizziani T , Nunes RJ , Ferreira LLG , Yunes RA , Sandjo LP , Andricopulo AD , de Oliveira AS |
| Ref : RSC Med Chem , 13 :1644 , 2022 |
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Abstract :
Alzheimer's disease (AD) is a neurodegenerative disease that is characterized as the main dementia in the elderly. Eighteen pyrazolines were synthesized and evaluated for their inhibitory effects against acetylcholinesterase (AChE) in vitro. Possible interactions between pyrazolines and the enzyme were explored by in silico experiments. Compound 2B of the series was the most active pyrazoline with an IC(50) value of 58 nM. Molecular docking studies revealed two important Pi-Pi 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. |
| PubMedSearch : Machado_2022_RSC.Med.Chem_13_1644 |
| PubMedID: 36561075 |
Machado V, Cenci AR, Teixeira KF, Sens L, Tizziani T, Nunes RJ, Ferreira LLG, Yunes RA, Sandjo LP, Andricopulo AD, de Oliveira AS (2022)
Pyrazolines as potential anti-Alzheimer's agents: DFT, molecular docking, enzyme inhibition and pharmacokinetic studies
RSC Med Chem
13 :1644
Machado V, Cenci AR, Teixeira KF, Sens L, Tizziani T, Nunes RJ, Ferreira LLG, Yunes RA, Sandjo LP, Andricopulo AD, de Oliveira AS (2022)
RSC Med Chem
13 :1644