Synthesis and efficacy of 1-[bis(4-fluorophenyl)-methyl]piperazine derivatives for acetylcholinesterase inhibition, as a stimulant of central cholinergic neurotransmission in Alzheimer’s disease

Sadashiva, C. T.; Chandra, Joya; Ponnappa, K.C.; Gowda, T. Veerabasappa; Rangappa, Kanchugarakoppal S.

doi:10.1016/j.bmcl.2006.05.030

Cited by 43 publications

(19 citation statements)

References 10 publications

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“…In this work, a set of structurally diverse compounds (n = 225) [2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17], having AChE inhibitory activity (IC 50 in nM), have been considered for modeling study. The compounds were divided into training and test sets by k-means clustering.…”

Section: Methodsmentioning

confidence: 99%

Molecular modeling studies for exploring structural requirement of acetylcholinesterase inhibitors

Saha¹,

Hossain²

2016

Fourth International Conference on Advances in Bio-Informatics and Environmental Engineering - ICABEE 2016

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Abstract-Inhibition of the neurotransmitter acetylcholine (ACh) can control the alzheimer's disease (AD). The ACh hydrolyzes to produce choline and acetyl groups through acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) in the synaptic region, which play a key role in accelerating senile amyloid β-peptide (Aβ) plaque depositions, leads to generation of AD. The present study has been emphasized to explore both ligand-and structure-based QSAR and docking studies on a set of structurally diverse compounds to explore prime structural features responsible for selective binding to AChE, vis-a-vis inhibiting enzyme activity. Both the studies showed the importance of HB acceptor and donor, and hydrophobic features of the molecule for effective binding. Systematic comparisons revealed that structure-based study has advantages in efficiently identifying potent hits with structural diversity over simple ligand-based study. Structurebased QSAR study (site score = 1.006) adjudged the significance of features obtained from ligand-based QSAR model (ROC score = 0.850, sensitivity = 0.710, specificity = 0.932). Presence of electronegative groups, and acyclic and aromatic rings in the molecular scaffold depict the importance in selective AChE inhibition.

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Section: Methodsmentioning

confidence: 99%

Molecular modeling studies for exploring structural requirement of acetylcholinesterase inhibitors

Saha¹,

Hossain²

2016

Fourth International Conference on Advances in Bio-Informatics and Environmental Engineering - ICABEE 2016

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“…12 The yield of HL was 88%. The ligand was stable and could dissolve in the polar solvent such as methanol and N,N-dimethylformamide (DMF).…”

Section: Synthesis and Spectroscopic Studiesmentioning

confidence: 96%

Synthesis, crystal structures, molecular docking, and urease inhibitory activity of transition metal complexes with 2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid

Chen

Zhu

et al. 2016

ACSi

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Two novel mononuclear complexes,2) (HL = 2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid) were synthesized and structurally determined by single-crystal X-ray diffraction. Their inhibitory activities were tested in vitro against jack bean urease. Molecular docking was investigated to determine the probable binding mode. The experimental values and docking simulation exhibited that complex 1 had better inhibitory activity than the positive reference acetohydroxamic acid (AHA), showing IC 50 value of 0.15 ± 0.08 μM, while 2 showed no inhibitory activity.

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“…The broad range of biological activities were attributed to the heterocyclic ring of these compounds which include antiviral 4 , anticancer 5 , anticonvulsant, acetylcholinesterase inhibition 6 , anti-HIV 7 and anti-PAF 8 . In general radiopharmaceuticals employed for cancer treatment involve the charming way of coordination of Schiff bases to the metal ion, and same is the case for models in biological systems and agrochemicals 9 .…”

Section: Figure 1 General Representation Of the Structure Of A Schifmentioning

confidence: 99%

Design, Synthesis and Biological Evaluation of Some Schiff Base Ligand as Antimalarial Agents.

Garg¹,

Acharya

Patel³

2013

Int Jour of Biomed Res

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Synthesis and efficacy of 1-[bis(4-fluorophenyl)-methyl]piperazine derivatives for acetylcholinesterase inhibition, as a stimulant of central cholinergic neurotransmission in Alzheimer’s disease

Cited by 43 publications

References 10 publications

Molecular modeling studies for exploring structural requirement of acetylcholinesterase inhibitors

Molecular modeling studies for exploring structural requirement of acetylcholinesterase inhibitors

Synthesis, crystal structures, molecular docking, and urease inhibitory activity of transition metal complexes with 2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid

Design, Synthesis and Biological Evaluation of Some Schiff Base Ligand as Antimalarial Agents.

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