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Special Issue "Allosteric Modulator"
Deadline for manuscript submissions: 15 January 2020.
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
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access Biannual journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1800 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.
- allosteric modulators
- protein-ligand interactions
- allosteric regulation
- protein modeling
- drug discovery