3D-QSAR study of multi-target-directed AchE inhibitors based on autodocking

Chen, Na; Liu, Chunkai; Zhao, Lei; Zhang, Huabei

doi:10.1007/s00044-010-9516-x

Cited by 11 publications

(3 citation statements)

References 18 publications

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“…In another work published in 2010 [42], Chen et al have studied multi-target-directed AChEIs of Tacrine-Nimodipine dihydropyridines. They establish 3D-QSAR models using CoMFA and Comparative Molecular Similarity Index Analysis (CoMSIA) methods.…”

Section: Tacrine Analoguesmentioning

confidence: 99%

QSAR Applications During Last Decade on Inhibitors of Acetylcholinesterase in Alzheimer’s Disease

Wong

Duchowicz²,

Mercader³

et al. 2012

MRMC

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This article reviews multi-criteria QSAR applications on Acetylcholinesterase inhibitors as palliative drugs for Alzheimer's Disease, published in the period 2001-2011. It includes QSAR models for different series of compounds, comparative studies, and advances in methodologies. This period is marked by a shift in focus from palliative treatment to pathogenesis. However, we believe that research into palliative treatment should continue. More comparative studies are desirable. In order to facilitate comparative and general studies on Acetylcholinesterase inhibitors, a standard experimental protocol for measuring an inhibitor's potency is needed. Finally, we recommend chemists to work closely with system and molecular biologists.

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Section: Tacrine Analoguesmentioning

confidence: 99%

QSAR Applications During Last Decade on Inhibitors of Acetylcholinesterase in Alzheimer’s Disease

Wong

Duchowicz²,

Mercader³

et al. 2012

MRMC

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“…In a recent work of 2012, Chen et al [ 26 ] have studied multi-target-directed AChEIs of Tacrine-Nimodipine dihydropyridines. They establish 3D-QSAR models using CoMFA and Comparative Molecular Similarity Index Analysis (CoMSIA) methods.…”

Section: Introductionmentioning

confidence: 99%

QSAR analysis on tacrine-related acetylcholinesterase inhibitors

et al. 2014

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BackgroundThe evaluation of the clinical effects of Tacrine has shown efficacy in delaying the deterioration of the symptoms of Alzheimer’s disease, while confirming the adverse events consisting mainly in the elevated liver transaminase levels. The study of tacrine analogs presents a continuous interest, and for this reason we establish Quantitative Structure-Activity Relationships on their Acetylcholinesterase inhibitory activity.ResultsTen groups of new developed Tacrine-related inhibitors are explored, which have been experimentally measured in different biochemical conditions and AChE sources. The number of included descriptors in the structure-activity relationship is characterized by ‘Rule of Thumb’. The 1502 applied molecular descriptors could provide the best linear models for the selected Alzheimer’s data base and the best QSAR model is reported for the considered data sets.ConclusionThe QSAR models developed in this work have a satisfactory predictive ability, and are obtained by selecting the most representative molecular descriptors of the chemical structure, represented through more than a thousand of constitutional, topological, geometrical, quantum-mechanical and electronic descriptor types.Electronic supplementary materialThe online version of this article (doi:10.1186/s12929-014-0084-0) contains supplementary material, which is available to authorized users.

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“…AR expression is observed in primary prostate cancer and can be detected throughout progression in both hormone-sensitive and hormone refractory cancers[ 5 ]. It is obvious that either androgen ablation and/or application of AR antagonists lead to a reduction of tumor volume and an improvement in symptoms in most of the prostate cancer patients[ 3 6 7 8 9 10 11 12 ].…”

mentioning

confidence: 99%

CoMFA, CoMSIA, HQSAR and molecular docking analysis of ionone-based chalcone derivatives as antiprostate cancer activity

Sharma¹,

Dhingra²,

Patil³

2016

Indian J Pharm Sci

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Androgen receptor has been proved to be effective site for treatment of prostate cancer. Molecular modeling methods performed on forty-three ionone based chalcones derivatives as anti-prostate cancer activity. The designed comparative molecular field analysis, comparative similarity indices analysis and hologram quantitative structure activity relationship models produced statistically significant results with the cross-validated correlation coefficients (q2) of 0.527, 0.550 and 0.670, non-cross-validated correlation coefficients (r2) 0.636, 0.671 and 0.746 and predicted r2 (Pred r2) of 0.621, 0.563 and 0.732, respectively. Furthermore, bioactive conformation was explored and explained by docking of the potent compound 25 into the binding site of androgen receptor. Present study deals with comparative molecular field analysis, comparative similarity indices analysis and hologram quantitative structure activity relationship and molecular docking studies of the ionone-based chalcones and their derivatives, obtained from literature. The model obtained could be effectively used as a channeling tool for further structure modification and designing of some novel potent anti-prostate cancer compounds.

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3D-QSAR study of multi-target-directed AchE inhibitors based on autodocking

Cited by 11 publications

References 18 publications

QSAR Applications During Last Decade on Inhibitors of Acetylcholinesterase in Alzheimer’s Disease

QSAR Applications During Last Decade on Inhibitors of Acetylcholinesterase in Alzheimer’s Disease

QSAR analysis on tacrine-related acetylcholinesterase inhibitors

CoMFA, CoMSIA, HQSAR and molecular docking analysis of ionone-based chalcone derivatives as antiprostate cancer activity

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3D-QSAR study of multi-target-directed AchE inhibitors based on autodocking

Cited by 11 publications

References 18 publications

QSAR Applications During Last Decade on Inhibitors of Acetylcholinesterase in Alzheimer&#8217;s Disease

QSAR Applications During Last Decade on Inhibitors of Acetylcholinesterase in Alzheimer&#8217;s Disease

QSAR analysis on tacrine-related acetylcholinesterase inhibitors

CoMFA, CoMSIA, HQSAR and molecular docking analysis of ionone-based chalcone derivatives as antiprostate cancer activity

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Product

Resources

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QSAR Applications During Last Decade on Inhibitors of Acetylcholinesterase in Alzheimer’s Disease

QSAR Applications During Last Decade on Inhibitors of Acetylcholinesterase in Alzheimer’s Disease