Special Issue "Allosteric Modulator"
Deadline for manuscript submissions: 31 January 2019
Dr. Robert J. Doerksen
Associate Dean, Graduate School, Associate Professor of Medicinal Chemistry, Department of BioMolecular Sciences, Research Associate Professor, Research Institute of Pharmaceutical Sciences, University of Mississippi, University 38677, MS, USA
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Interests: computational medicinal chemistry; cannabinoid receptors; drug discovery; quantum chemistry; allosteric modulators; protein modeling; quantitative structure–activity relationships
Although the effects of allosteric modulators are, by definition, indirect, nevertheless they can be fundamentally, pharmacologically, and clinically-significant to the functioning of the proteins and of the agonists or inverse agonists that they modulate. Positive modulation can enhance the binding affinity and/or efficacy of agonists, whether endogenous or exogenous, and negative allosteric modulation can have the opposite effect. There can also be silent allosteric modulators. An important early example is benzodiazepine drugs, which act as positive allosteric modulators to enhance ion flow through GABA-activated GABAA receptors. A recent hot area of study is of negative allosteric modulators of the cannabinoid receptor 1 to enable enhanced control of downstream signalling. Allosteric binding pockets can be adjacent to or more distant from the orthosteric pockets. The effects of allosteric modulators are often thought to be mediated by induced conformational changes in the protein, which can cause enhanced or constricted access and binding of the agonist to the orthosteric binding pocket. However, it also can be helpful to think of the protein as existing in an ensemble of states which can be selectively stabilized by small molecules or proteins of various modulating natures.
This Special Issue will present new research and reviews on allosteric modulators, with a focus on design of such modulators, modelling and experimental study of their structures and interactions with proteins and agonists, and the pharmacological effects that result, such as biased signalling.
Dr. Robert J. Doerksen
Manuscript Submission Information
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- allosteric modulators
- protein-ligand interactions
- allosteric regulation
- protein modeling
- drug discovery