Secondary Metabolites as Drug Leads: Bridging Experimental Discovery and Computational Innovation
A special issue of Pharmaceuticals (ISSN 1424-8247). This special issue belongs to the section "Medicinal Chemistry".
Deadline for manuscript submissions: 25 December 2025
Special Issue Editors
Interests: medicinal chemistry; natural products; bioinformatics; biological activity
Special Issues, Collections and Topics in MDPI journals
Interests: molecular docking; molecular dynamics; calculations of bioinorganic; metal complexes; rational drug design
Interests: metabolic routes; endophytic fungi; Isolation; identification; secondary metabolites; plants and microorganisms
Special Issues, Collections and Topics in MDPI journals
Interests: medicinal chemistry; natural products; drug discovery and design; computational biology; allosteric drugs
Interests: computational chemistry; protein-ligand interactions; reaction mechanisms; structure-based drug design; electronic structure calculations; molecular dynamics simulation
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Secondary metabolites, derived from plants, microorganisms, and marine organisms, have long been a cornerstone in efforts toward the discovery of novel therapeutic agents, owing to their structural diversity and wide spectrum of biological activities. Recent advances in computational chemistry and bioinformatics, synergistically combined with experimental methodologies, have significantly enhanced the identification, characterisation, and optimisation of these bioactive compounds.
This Special Issue will provide an interdisciplinary platform for research in this area, emphasising the critical importance of integrating computational strategies with experimental validation to elucidate mechanisms of action, predict pharmacokinetic profiles, and optimise therapeutic efficacy. This approach aligns directly with the scope of Pharmaceuticals, promoting a multidisciplinary perspective that bridges medicinal chemistry, pharmacology, biotechnology, and computational sciences. By showcasing integrative studies, this Special Issue will stimulate significant scientific contributions and foster innovation in secondary metabolite research, ultimately advancing the development of safer and more effective therapeutic agents.
Dr. Alberto Jorge Oliveira Lopes
Dr. Francisco das Chagas Alves Lima
Dr. Antônio José Cantanhede Filho
Dr. Luisa Di Paola
Dr. Robert Vianello
Guest Editors
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. Pharmaceuticals 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
- medicinal chemistry
- computer aided-drug design
- new drugs agents
- natural products
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