Molecular Docking in Marine Drug Discovery & Design
A special issue of Marine Drugs (ISSN 1660-3397).
Deadline for manuscript submissions: closed (31 March 2020) | Viewed by 8265
Special Issue Editor
Interests: molecular docking; molecular dynamics; virtual screening; natural products; drug design; structure-activity relationships
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Natural products from marine sources represent an invaluable inspiration for medicinal chemistry due to their high scaffold diversity and the occurrence of heteroatoms able to engage in specific interactions with a variety of molecular targets. However, the major issue of marine compounds that usually prevents the full exploitation of their pharmacological potential is their limited availability. Computational approaches can overcome this bottleneck by driving and orienting pharmacological evaluation in a more focused way. In fact, they can help the search for new drugs by easing both the discovery of potential lead compounds through the identification of possible pharmacological targets, and their subsequent optimization by rational design.
The purpose of this Special Issue is to collect papers where computational approaches, alone or in combination with organic synthesis, strongly contribute to any or all of the following: i) the identification of novel molecular targets for marine compounds; ii) the determination of structure–activity relationships; iii) drug design inspired by marine compounds; and iv) the optimization of lead compounds from marine sources. Thus, I strongly encourage the submission of original papers focused on the role of molecular docking in particular, and computational methods in general, in the discovery and/or optimization of bioactive marine compounds. Theoretical studies should be supported and validated by experimental data.
Dr. Rosa Maria Vitale
Guest Editor
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 submissions that pass pre-check are 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. Marine Drugs is an international peer-reviewed open access monthly 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 2900 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.
Keywords
- molecular docking
- virtual screening
- drug design
- drug discovery
- structure–activity relationships
- marine compounds
- structural characterization
- pharmacological assays
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