Transition Metal Complexes with Heterocyclic Ligands: Structural Insights, Biological Potential, and Computational Perspectives
A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Hybrid and Composite Crystalline Materials".
Deadline for manuscript submissions: 31 May 2026 | Viewed by 13
Special Issue Editors
Interests: transition metal complexes; spectroscopy; bioactive compounds; crystallization; bioinorganic chemistry; design of novel metal-based compounds; X-ray crystallography
Interests: coordination chemistry; porous materials; crystallography; coordination polymers; host–guest chemistry
Special Issues, Collections and Topics in MDPI journals
Interests: spontaneous precipitation; precipitation in vitro; precipitation with additives; pathological biomineralization; biomineralization; mineralogy; material science; crystallization
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Special Issue Information
Dear Colleagues,
Transition metal complexes with heterocyclic ligands have emerged as a key focus of contemporary research, owing to their structural diversity, tunable chemical properties, and wide-ranging biological potential. The unique ability of heterocyclic scaffolds to modulate coordination environments around transition metals has opened up exciting new avenues for the design of bioactive compounds and functional materials. In particular, these complexes have demonstrated remarkable activity against a spectrum of biological targets, including enzymes, nucleic acids, and cellular membranes, thereby offering promising prospects for anticancer, antimicrobial, antiviral, and antiparasitic therapies.
This Special Issue, titled “Transition Metal Complexes with Heterocyclic Ligands: Structural Insights, Biological Potential, and Computational Perspectives”, brings together contributions on the synthesis, structural characterization, and biological evaluation of transition metal–heterocyclic complexes. Special emphasis is placed on the role of advanced spectroscopic and crystallographic techniques (XRD, NMR, FTIR, and related methods) in elucidating the molecular architecture and reactivity patterns of these compounds. In addition, computational approaches ranging from density functional theory (DFT) calculations to molecular docking and molecular dynamics simulations provide valuable mechanistic insights into their interaction with biomolecular targets, complementing experimental findings.
Beyond their therapeutic promise, transition metal complexes with heterocyclic ligands also show potential in catalysis, sensing, materials science, and energy-related applications, including energy harvesting, conservation, and transformation, as well as in organic light-emitting diodes (OLEDs), underscoring their multidisciplinary relevance. By highlighting both experimental advances and theoretical perspectives, this collection aims to stimulate cross-disciplinary dialogue and inspire innovative strategies for harnessing the multifaceted potential of metal–heterocyclic compounds.
We welcome researchers to contribute original research papers, reviews, or short communications to this Special Issue, with those exploring synthetic methodologies, structural investigations, mechanistic studies, or applications in biology, medicine, and energy-related technologies being particularly welcome. Together, these contributions will provide a comprehensive overview of the current frontiers and future directions in the study of transition metal complexes with heterocyclic ligands.
Dr. Nikolina Filipović
Dr. Tomislav Balić
Dr. Anamarija Stanković
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. Crystals 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 2100 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
- antimicrobial activity
- antiproliferative activity
- drug development
- DFT (density functional theory)
- in vitro studies
- molecular docking
- NMR spectroscopy
- transition metal complexes
- X-ray diffraction (XRD)
- heterocyclic scaffolds
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