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Pyrazolines as potential anti-Alzheimer's agents: DFT, molecular docking, enzyme inhibition and pharmacokinetic studies.
Machado, Valkiria; Cenci, Arthur R; Teixeira, Kerolain F; Sens, Larissa; Tizziani, Tiago; Nunes, Ricardo J; Ferreira, Leonardo L G; Yunes, Rosendo A; Sandjo, Louis P; Andricopulo, Adriano D; de Oliveira, Aldo S.
Affiliation
  • Machado V; Department of Exact Sciences and Education, Federal University of Santa Catarina Rua João Pessoa 2514 Bairro Velha Blumenau-SC 89036-004 Brazil aldo.sena@ufsc.br.
  • Cenci AR; Department of Exact Sciences and Education, Federal University of Santa Catarina Rua João Pessoa 2514 Bairro Velha Blumenau-SC 89036-004 Brazil aldo.sena@ufsc.br.
  • Teixeira KF; Department of Exact Sciences and Education, Federal University of Santa Catarina Rua João Pessoa 2514 Bairro Velha Blumenau-SC 89036-004 Brazil aldo.sena@ufsc.br.
  • Sens L; Department of Chemistry, Federal University of Santa Catarina Florianopolis-SC Brazil.
  • Tizziani T; Department of Chemistry, Federal University of Santa Catarina Florianopolis-SC Brazil.
  • Nunes RJ; Department of Chemistry, Federal University of Santa Catarina Florianopolis-SC Brazil.
  • Ferreira LLG; Center for Research & Innovation in Biodiversity & Drug Discovery, Institute of Physics of Sao Carlos, University of Sao Paulo São Carlos-SP Brazil.
  • Yunes RA; Department of Chemistry, Federal University of Santa Catarina Florianopolis-SC Brazil.
  • Sandjo LP; Department of Chemistry, Federal University of Santa Catarina Florianopolis-SC Brazil.
  • Andricopulo AD; Center for Research & Innovation in Biodiversity & Drug Discovery, Institute of Physics of Sao Carlos, University of Sao Paulo São Carlos-SP Brazil.
  • de Oliveira AS; Department of Exact Sciences and Education, Federal University of Santa Catarina Rua João Pessoa 2514 Bairro Velha Blumenau-SC 89036-004 Brazil aldo.sena@ufsc.br.
RSC Med Chem ; 13(12): 1644-1656, 2022 Dec 14.
Article in En | MEDLINE | ID: mdl-36561075
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 IC50 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.
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Full text: 1 Database: MEDLINE Language: En Year: 2022 Type: Article
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Full text: 1 Database: MEDLINE Language: En Year: 2022 Type: Article