Structure-Activity Relationship Analysis of Channel Modulators
Creative Bioarray focuses on the application of quantitative structure-activity relationship (QSAR) analysis in the development of ion channel modulators to help clients rationally design bioactive molecules. Our professional scientific services and technical support will help accelerate your research and development of ion channel drugs and save development costs.
Introduction
Ion channels are one of the main pharmacological targets for drug design and are involved in multiple physiological processes such as regulating cardiac and central nervous system functions and controlling the uptake of various metabolites and substrates on cell membranes. For decades, efforts have been devoted to developing modulators of ion channels, however, currently, only a small number of ion channel targets have been studied and small molecules that interfere with their actions have been identified.
QSAR is a widely studied drug design method that has been applied to the development of drugs targeting ion channels. As one of the theoretical methods for predicting the physicochemical properties or biological activities of compounds, QSAR aims to establish a quantitative relationship between the physiological activities of a series of compounds and their physicochemical properties or structural parameters through reasonable mathematical-statistical methods, and guide designers to purposefully reconstruct the structure of physiologically active substances. QSAR analysis of ion channel regulators is of great significance for shortening the development cycle of ion channel drugs.
Fig. 1 Effect of the modification of pyrazole moiety in compounds 5a, b, and 6a, b on the potency of KCa2.2a channels. (El-Sayed, 2021)
Our Services
In order to correlate known structures with hits identified on the screen, we work to provide our clients with structure-activity analysis of ion channel modulators. Our research team has established robust statistical methods to generate predictive models as well as associated structural parameters used to express fundamental features in these chemical structures. In QSAR analysis, we first validate the predictive value of the model and then use it to predict the response of additional chemicals. Our services include but not limited to:
- Development of QSAR models and full evaluation of the constructed models (internal and external validation).
- Prediction of the activity of new compounds.
- Design of new compounds with high ion channel blocking activity.
- Analysis of quantitative relationships between specific ion channel blocking activity and structural properties.
Applications
We help clients understand the relationship between the structure of compound molecules and various related properties through QSAR analysis. We provide technical support for the research of multiple projects, including but not limited to:
- QSAR study of calcium channel blockers
- QSAR study of subtype-selective positive modulators of KCa2 channels
- QSAR study of Kv1.3 blockers
Research team members of Creative Bioarray all have chemical and biological learning backgrounds and have been engaged in drug discovery for many years, which can ensure that they can provide you with a wide range of research needs in the field of ion channel drug development. If you need scientific services in the QSAR analysis of channel modulators, please contact us for more details.
Reference
- El-Sayed, N. S.; et al. Structure-activity relationship study of subtype-selective positive modulators of KCa2 Channels. Journal of medicinal chemistry, 2021, 65(1): 303-322.
