Computational Design and Mechanistic Studies of Metal-Based Therapeutics
A special issue of Biomolecules (ISSN 2218-273X).
Deadline for manuscript submissions: 1 November 2025 | Viewed by 53
Special Issue Editors
Interests: computational bioinorganic chemistry; inorganic medicinal chemistry; protein metalation; metalloproteins; metal-based drugs; metal-based anticancer agents; metal-based antimicrobial agents; metal ions in biological milieu
Special Issues, Collections and Topics in MDPI journals
Interests: thermodynamics of complex formation; platinum anticancer complexes; metal ions adsorption; metal ions in ionic liquids; molecular dynamics simulations; lanthanide complexes for sensing and imaging
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
The pivotal role of metal complexes in contemporary medicinal chemistry necessitates continued investigation, particularly through the lens of computational design and mechanistic elucidation. The considerable therapeutic promise of metal-based pharmaceuticals is evident in the extensive array of both platinum and non-platinum metallodrugs that exhibit a spectrum of biological activities. For instance, gold complexes demonstrate notable cytotoxicity, while ruthenium compounds display anti-metastatic effects. The clinical progress of gallium, germanium, gadolinium, and titanium complexes further underscores the translational significance of metal-based interventions. Mechanistically, the inherent chemical versatility of metal ions facilitates diverse interactions with biomolecular targets, encompassing DNA binding, enzymatic inhibition, the modulation of cellular redox states, and interference with signaling cascades. This intrinsic tunability renders metal centers and metalloids as highly adaptable platforms for the rational design of therapeutic agents across a broad spectrum of medical applications, extending significantly beyond oncology to include antimicrobial, antiparasitic, and antiviral therapies.
Computational methodologies are increasingly crucial in the rational design of metal-based therapeutics, enabling the precise manipulation of structural features to achieve desired biological outcomes. The inherent physicochemical diversity of metal ions, encompassing variations in redox potentials, biomolecular binding affinities, and ligand exchange kinetics, provides a rich chemical space for targeted computational drug development.
This Special Issue aims to consolidate cutting-edge research focused on the computational design and mechanistic studies of metal-based medicinal complexes, integrating diverse computational approaches. The submission of studies focused on the application of computational methodologies for the elucidation of the mechanisms of action and the rational development of a diverse range of metal-based complexes for broad medicinal applications is strongly encouraged, underscoring the extensive therapeutic potential inherent in coordination compounds and organometallic species.
Dr. Iogann Tolbatov
Dr. Andrea Melchior
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. Biomolecules 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 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
- anticancer metal complexes
- antitumor metallodrugs
- antimicrobial agents
- antiviral metallodrugs
- medicinal inorganic chemistry
- bioinorganic chemistry
- computational design
- mechanistic studies
- rational drug development
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