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Identification of novel acetylcholinesterase inhibitors: Indolopyrazoline derivatives and molecular docking studies.

Abstract：

:The synthesis of novel indolopyrazoline derivatives (P1-P4 and Q1-Q4) has been characterized and evaluated as potential anti-Alzheimer agents through in vitro Acetylcholinesterase (AChE) inhibition and radical scavenging activity (antioxidant) studies. Specifically, Q3 shows AChE inhibition (IC50: 0.68±0.13μM) with strong DPPH and ABTS radical scavenging activity (IC50: 13.77±0.25μM and IC50: 12.59±0.21μM), respectively. While P3 exhibited as the second most potent compound with AChE inhibition (IC50: 0.74±0.09μM) and with DPPH and ABTS radical scavenging activity (IC50: 13.52±0.62μM and IC50: 13.13±0.85μM), respectively. Finally, molecular docking studies provided prospective evidence to identify key interactions between the active inhibitors and the AChE that furthermore led us to the identification of plausible binding mode of novel indolopyrazoline derivatives. Additionally, in-silico ADME prediction using QikProp shows that these derivatives fulfilled all the properties of CNS acting drugs. This study confirms the first time reporting of indolopyrazoline derivatives as potential anti-Alzheimer agents.

journal_name

Bioorg Chem

journal_title

Bioorganic chemistry

authors

Chigurupati S,Selvaraj M,Mani V,Selvarajan KK,Mohammad JI,Kaveti B,Bera H,Palanimuthu VR,Teh LK,Salleh MZ

doi

10.1016/j.bioorg.2016.05.002

subject

Has Abstract

pub_date

2016-08-01 00:00:00

pages

9-17

eissn

0045-2068

issn

1090-2120

pii

S0045-2068(16)30044-X

journal_volume

67

pub_type

杂志文章

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