Designed Multiple Ligands in Drug Design and Development-Second Edition
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".
Deadline for manuscript submissions: 31 July 2026
Special Issue Editor
Interests: medicinal chemistry; drug design and discovery; structure-activity relationships; enzyme inhibitors; antidiabetic agents; anti-inflammatory agents; anticancer agents; multitarget agents.
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
For the last few years, the development of multitarget agents has garnered increasing attention as a valuable strategy to identify novel drugs for the treatment of complex and multifactorial human diseases, such as diabetes mellitus, cancer, infectious diseases, inflammatory, cardiovascular, and neurodegenerative disorders. Pharmacological intervention to treat these pathologies often requires complex therapeutic approaches based on combinations of two or more drugs. However, despite their high therapeutic relevance, drug combinations may be associated with drawbacks, such as undesired drug–drug interactions, pharmacokinetic or toxicity issues, complex therapeutic regimens, and scarce patient compliance. Multitarget drugs can represent a valid alternative, allowing us to achieve better safety and efficacy, as well as more predictable pharmacokinetics. Multiple ligands are often hybrid molecules that incorporate pharmacophore moieties for two or more selected biological targets, enabling the simultaneous control of distinct pathways implicated in the pathogenesis of a certain disease. Multiple drugs can be rationally designed and developed through several medicinal chemistry strategies, such as virtual screening, as well as computer-aided structure-based and ligand-based approaches. In addition, numerous multitarget compounds obtained from natural sources may be investigated as potential drugs and inspire the design of synthetic analogs.
This Special Issue aims to report recent advances in the discovery of multitarget ligands as potential agents for the treatment of multifactorial diseases. Original research papers, short communications, and review/perspective articles focused on design, synthesis, computational studies, pharmacological evaluation, structure–activity relationships and lead optimization inherent to this innovative field of drug research are welcome.
Dr. Rosanna Maccari
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 250 words) can be sent to the Editorial Office for assessment.
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 2700 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
- multitarget ligands
- drug design
- lead generation
- lead optimization
- hybrid compounds
- chemical synthesis
- biological screenings
- structure–activity relationships
- drug discovery
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Related Special Issue
- Designed Multiple Ligands in Drug Design and Development in Molecules (8 articles)
