Special Issue "Structure-Based Design of Biologically Active Compounds"
Deadline for manuscript submissions: 31 December 2019
Prof. Dr. Sandra Gemma
Department of Biotechnology, chemistry and pharmacy, University of Siena via Aldo Moro 2, 53100 Siena, Italy
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Interests: medicinal chemistry; small molecules, drug discovery; structure-activity relationships; anti-infective agents; parasitic diseases; chemotherapeutics; synthesis of biologically active compounds
This Special Issue is entitled “Structure-based design of biologically active compounds”. The identification of new drugs is a challenging process characterized by a high attrition rate. In this context, structure-based design has long been used as an important and irreplaceable strategy in all the different steps of the drug discovery process such as hit identification, hit-to-lead progression, optimization of selectivity, off-target affinity, and drug-like properties. In recent years, significant advances in molecular biology, production of high quality proteins, and X-ray crystallography techniques (e.g. cryo bio-crystallography) has allowed a tremendous increase in our detailed structural knowledge of biologically-relevant target proteins. The rapid pace of development of new tools to better understand the structure and function of proteins, disease complexity, and pathophysiological correlations continues to fuel new potential targets for the development of innovative drugs. Structure-based design has the potential of addressing the challenges of modern medicinal chemistry in newly developing fields. Recent advances in network and systems biology has allowed the study of drug targets in their physiological context, fostering drug discovery approaches able to tackle the complexity of multifactorial diseases through the design of multitargeting ligands. The design of small molecules able to target protein–protein interactions is another challenging goal for which the contribution of structure-based design will be essential. As a last example, high-resolution structural knowledge of GPCR receptors has opened exciting new opportunities for the design of bitopic, divalent or biased ligands. This Special Issue will cover all the different aspects of structure-based design, leading to biologically active compounds, from hit/lead generation based on the structural knowledge of the target (X-ray or homology modeling), to molecular docking, synthetic chemistry, and structure–activity relationships for ligand optimization.
Prof. Dr. Sandra Gemma
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 semimonthly 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.
- Structure-based design
- Hit-to-lead transition
- Molecular modeling
- Small molecules
- Enzyme inhibitors
- Multitargeting ligands
- Protein–protein interaction inhibitors
- Structure–activity relationships