Abstract
Exploring molecular imaging agents against the beta amyloid (Aβ) plaques for an early detection of Alzheimer’s disease (AD) is one of the emerging research areas in medicinal chemistry. In the present in-silico study, a congeneric series of 44 imaging agents, including 17 positron emission tomography (PET) and 27 single photon emission computed tomography (SPECT) imaging agents, was utilized to understand the structural features required for having essential binding affinity against Aβ plaques. Here, 2D-quantitative structure-activity relationship (2D-QSAR) and group-based QSAR (G-QSAR) models have been developed using genetic function approximation (GFA) and validated using various statistical metrics. Both the models showed satisfactory performance signifying the reliability and robustness of the developed QSAR models. The vital information gained from both the QSAR models will be useful in developing new PET and SPECT imaging agents and also in predicting their binding affinity against Aβ plaques. The results of this study would be important in view of the widespread clinical applicability of the SPECT imaging agents, especially in the developing countries. In this study, we have also designed some imaging agents based on the information provided by the models. Some of these designed compounds were predicted to be similar to or more active than the most active imaging agents present in the original dataset.
Keywords: Alzheimer’s disease, imaging agents, PET, QSAR, SPECT.
Combinatorial Chemistry & High Throughput Screening
Title:Exploring Structural Requirements of Imaging Agents Against Aβ Plaques in Alzheimer’s Disease: A QSAR Approach
Volume: 18 Issue: 4
Author(s): Pravin Ambure and Kunal Roy
Affiliation:
Keywords: Alzheimer’s disease, imaging agents, PET, QSAR, SPECT.
Abstract: Exploring molecular imaging agents against the beta amyloid (Aβ) plaques for an early detection of Alzheimer’s disease (AD) is one of the emerging research areas in medicinal chemistry. In the present in-silico study, a congeneric series of 44 imaging agents, including 17 positron emission tomography (PET) and 27 single photon emission computed tomography (SPECT) imaging agents, was utilized to understand the structural features required for having essential binding affinity against Aβ plaques. Here, 2D-quantitative structure-activity relationship (2D-QSAR) and group-based QSAR (G-QSAR) models have been developed using genetic function approximation (GFA) and validated using various statistical metrics. Both the models showed satisfactory performance signifying the reliability and robustness of the developed QSAR models. The vital information gained from both the QSAR models will be useful in developing new PET and SPECT imaging agents and also in predicting their binding affinity against Aβ plaques. The results of this study would be important in view of the widespread clinical applicability of the SPECT imaging agents, especially in the developing countries. In this study, we have also designed some imaging agents based on the information provided by the models. Some of these designed compounds were predicted to be similar to or more active than the most active imaging agents present in the original dataset.
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Cite this article as:
Ambure Pravin and Roy Kunal, Exploring Structural Requirements of Imaging Agents Against Aβ Plaques in Alzheimer’s Disease: A QSAR Approach, Combinatorial Chemistry & High Throughput Screening 2015; 18 (4) . https://dx.doi.org/10.2174/1386207318666150305124225
DOI https://dx.doi.org/10.2174/1386207318666150305124225 |
Print ISSN 1386-2073 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5402 |
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