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Molecules publishes Special Issues to create collections of papers on specific topics, with the aim of building a community of authors and readers to discuss the latest research and develop new ideas and research directions. Special Issues are led by Guest Editors, who are experts on the topic and all Special Issue submissions follow MDPI's standard editorial process. The journal’s Editor-in-Chief and/or designated Editorial Board Member will oversee Guest Editor appointments and Special Issue proposals, checking their content for relevance and ensuring the suitability of the material for the journal. The papers published in a Special Issue will be collected and displayed on a dedicated page of the journal’s website. Further information on MDPI's Special Issue policies and Guest Editor responsibilities can be found here. For any inquiries related to a Special Issue, please contact the Editorial Office.

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Bioactive Compound Transformations in Innovative Food Drying and Processing submission deadline 31 May 2027 | Viewed by 7 | Submission Open
Keywords: drying; antioxidants; bioactivity; functional compounds
(This special issue belongs to the Section Food Chemistry)
Recent Advances in the Synthesis of Enzyme Inhibitors and Their Biomedical Applications
edited by
submission deadline 31 May 2027 | Viewed by 5 | Submission Open
Keywords: enzyme inhibitors; chemical synthesis; lead compound discovery; structural optimization; druggability research; targeted therapy
(This special issue belongs to the Section Medicinal Chemistry)
Novel Molecules Targeting Established Pathways in Cancer Therapy
edited by
submission deadline 16 Jun 2027 | Viewed by 29 | Submission Open
Keywords: novel anticancer agents; molecular targets; established signaling pathway; targeted cancer therapy; anticancer drug design; lead optimization; structure–activity relationship (SAR)
(This special issue belongs to the Section Medicinal Chemistry)
Advancement in Phytochemistry and Pharmacology of Medicinal Plants
edited by and Claúdia Quintino Da Rocha
submission deadline 30 Jun 2027 | 9 articles | Viewed by 10079 | Submission Open
Keywords: green chemistry and sustainable chemical processes; advanced thin layer chromatography; ethical application of artificial intelligence in natural products; natural product platforms; pharmaceutical biotechnology and chemical innovation; bioprospecting; phytomedicine; in vivo and in vitro ethnopharmacological studies; promising chemical–biological studies by research groups; phytomedicine and chemical standardization of herbal formulations
(This special issue belongs to the Section Natural Products Chemistry)
Synthesis of Anticancer Agents for Targeted Therapy
edited by
submission deadline 30 Jun 2027 | 3 articles | Viewed by 5742 | Submission Open
Keywords: organic synthesis of anticancer compounds; targeted cancer therapy; medicinal chemistry; structure–activity relationship (SAR); molecular-targeted therapy; drug development; chemotherapeutic agents; cell signaling pathways; monoclonal antibody; cancer-altered pathway
(This special issue belongs to the Section Medicinal Chemistry)
Bioavailability of Bioactive Food Compounds submission deadline 30 Jun 2027 | 2 articles | Viewed by 4733 | Submission Open
Keywords: bioactivity; bioavailability; in vitro; metabolism; gastrointestinal models; dietary phytochemicals; food processing technology; non-thermal treatment
(This special issue belongs to the Section Food Chemistry)
Nanomaterial-Based Biosensors: From Design to Analytical Applications
edited by Irene Ojeda and Diana Vilela-Garcia
submission deadline 30 Jun 2027 | 1 articles | Viewed by 891 | Submission Open
Keywords: nanomaterial-based biosensors; nanomaterials; electrochemical biosensors; nanocomposites; analytical chemistry; electrode modification; nanostructures; sensor interfaces; electroanalysis; biofunctionalization
(This special issue belongs to the Section Nanochemistry)
Advances in Glycoconjugates: Chemistry and Chemical Biology—2nd Edition
edited by
submission deadline 30 Jun 2027 | 1 articles | Viewed by 871 | Submission Open
Keywords: extraction; characterization; analysis; glycolipids; glycopeptides; glycoproteins; oligosaccharides; chemo-enzymatic modification/synthesis/green synthesis; glycosylation; glycodendrimers; glycomimetics; glycosyltransferases; amphiphiles; bio-control; food applications; cosmetic applications; biological applications; biomedical applications; biomaterials; drug-targeting systems; remediation
(This special issue belongs to the Section Chemical Biology)
Macrocyclic Molecules: Unveiling Structure, Function, and Theory
edited by and Stiliyana Pereva
submission deadline 30 Jun 2027 | 1 articles | Viewed by 615 | Submission Open
Keywords: macrocyclic molecules; cyclodextrins; bambusurils; calixarenes; DFT/ab initio calculations; molecular dynamics simulations
(This special issue belongs to the Section Cross-Field Chemistry)
Small-Molecule Inhibitors as Anticancer Drugs submission deadline 30 Jun 2027 | Viewed by 522 | Submission Open
Keywords: small-molecule apoptosis-protein-family inhibitors; small-molecule mitotic inhibitors; small-molecule kinase inhibitors; small-molecule receptor tyrosine kinase inhibitors; small-molecule non-receptor tyrosine kinase inhibitors; small-molecule serine/threonine kinase inhibitors; small-molecule epigenetic inhibitors; small-molecule proteasome inhibitors; small-molecule inhibitors for disrupting protein–protein interactions; small-molecule inhibitors aimed at exploiting tumor metabolic vulnerabilities
(This special issue belongs to the Section Medicinal Chemistry)
Current Topics and Applications of Chiral Auxiliaries
edited by Shawn Raynard Hitchcock
submission deadline 30 Jun 2027 | Viewed by 463 | Submission Open
Keywords: chiral auxiliary; asymmetric synthesis; diastereoselection; organic synthesis; stereochemistry; chiral control
(This special issue belongs to the Section Organic Chemistry)
Synthesis, Properties, and Applications of Perovskite Nanocrystals and Their Composites
edited by and Weilin Zheng
submission deadline 30 Jun 2027 | Viewed by 412 | Submission Open
Keywords: perovskite nanocrystals; composite nanomaterials; novel synthetic strategies; photoluminescence properties; stability enhancement mechanisms; perovskite light-emitting diodes (LEDs); solar cells; lasers; sensors; bioimaging; photodetectors; photocatalysis; radiation detection; flexible electronics; display technology; quantum technology; thermochromism and other optoelectronic devices
(This special issue belongs to the Section Nanochemistry)
Photocatalytic Nanocomposites: Design, Mechanisms and Applications
edited by Ramona-Crina Suciu
submission deadline 30 Jun 2027 | Viewed by 346 | Submission Open
Keywords: photocatalytic; nanocomposites; matrix; reinforcement; nanomaterials
(This special issue belongs to the Section Nanochemistry)
Magnetic Nanomaterials: Design, Properties and Potential Applications
edited by , Katarzyna Błoch and
submission deadline 30 Jun 2027 | Viewed by 318 | Submission Open
Keywords: magnetism, magnetic nanomaterials; nanoparticles, nanowires, nanotubes, nanoribbons, thin films, molecular magnets; design and synthesis of magnetic materials; characterization of magnetic materials; theoretical modeling and simulations of magnetic materials; applications of magnetic materials
(This special issue belongs to the Section Materials Chemistry)
Recent Research on Thermal-Conductivity Polymers
edited by Luis Marcelo Lozano-Sánchez and
submission deadline 30 Jun 2027 | Viewed by 293 | Submission Open
Keywords: thermally conductive polymers; thermal management; polymer composites; phonon transport; high thermal conductivity fillers; anisotropic heat transfer; interface engineering; advanced manufacturing
(This special issue belongs to the Section Macromolecular Chemistry)
Amphiphilic Molecules, Interfaces and Colloids: 3rd Edition
edited by and Khristo Khristov
submission deadline 30 Jun 2027 | Viewed by 281 | Submission Open
Keywords: emulsions; foams; sols; gels; amphiphilic molecules; self-assembled structures; phase behavior; surface forces; intermolecular forces; adsorption; rheology; design of functionalized colloids; thin liquid films
(This special issue belongs to the Section Physical Chemistry)
Valorization Strategies for Plant-Based By-Products
edited by and Beenish Saba
submission deadline 30 Jun 2027 | Viewed by 228 | Submission Open
Keywords: valorization; biorefinery; bioeconomy; sustainability; circularity; upcycling; bioconversion; biomass; extraction; fermentation; bioprocessing; residues
(This special issue belongs to the Section Green Chemistry)
Biomarker Discovery and Targeted Therapies in Disease
edited by Bo Guo
submission deadline 30 Jun 2027 | Viewed by 129 | Submission Open
Keywords: biomarker discovery; precision medicine; targeted therapy; artificial intelligence; multi-omics; proteomics; medical imaging; robot-assisted percutaneous biopsy; extracellular vesicles; translational medicine
(This special issue belongs to the Section Chemical Biology)
Food Bioactives with Antioxidant Properties in Complex Food Systems
edited by and Assamae Chabni
submission deadline 30 Jun 2027 | Viewed by 126 | Submission Open
Keywords: food bioactives; antioxidant properties; complex food systems; food matrix; structure function; relationships; phenolic compounds; bioactive lipids; oxidative stability; bioaccessibility; green extraction
(This special issue belongs to the Section Food Chemistry)
Structurally Diverse Triterpene Derivatives for Drug Discovery: Extraction, Synthesis, and Biological Evaluation submission deadline 30 Jun 2027 | Viewed by 114 | Submission Open
Keywords: triterpenes; bioactive compounds; semi-synthesis; biological study; ADMET; structure–activity relationship; medicinal chemistry
(This special issue belongs to the Section Medicinal Chemistry)
Molecular Self-Assemblies for Biomedical Applications
edited by Mu-Ping Nieh
submission deadline 30 Jun 2027 | Viewed by 97 | Submission Open
Keywords: self-assembly; biomolecules; nanoscale characterization; amphiphilic molecules
(This special issue belongs to the Section Materials Chemistry)
Molecular Assembly and Crystal Structure
edited by and
submission deadline 30 Jun 2027 | Viewed by 88 | Submission Open
Keywords: molecular assembly; crystal structure; molecular packing evolution; structure–property relationship; supramolecular self-assembly; crystallization mechanism; noncovalent interactions
(This special issue belongs to the Section Molecular Structure)
Colour-Changing Materials and Their Applications submission deadline 30 Jun 2027 | Viewed by 76 | Submission Open
Keywords: colour-changing materials; chromogenic materials; smart and responsive materials; functional materials; chemical sensing; spectroscopic and analytical characterisation; materials chemistry; remote colour-change detection
(This special issue belongs to the Section Materials Chemistry)
Hydrogels: Molecular Design, Dynamic Networks and Emerging Applications
edited by and Hong Zhang
submission deadline 30 Jun 2027 | Viewed by 71 | Submission Open
Keywords: hydrogels; molecular design; dynamic networks; stimuli-responsive materials; tissue adhesion; drug delivery; food preservation; environmental applications
(This special issue belongs to the Section Materials Chemistry)
Predicting Optical and Electromagnetic Properties in Complex Molecular Systems submission deadline 30 Jun 2027 | Viewed by 68 | Submission Open
Keywords: optical properties; spectroscopy (NMR, CD, UV-Vis); induced current density; nonlinear optics; electronic structure methods; molecular modeling
(This special issue belongs to the Section Computational and Theoretical Chemistry)
Electroluminescence: Materials, Structures and Applications submission deadline 30 Jun 2027 | Viewed by 53 | Submission Open
Keywords: electroluminescence; organic light-emitting diodes (OLEDs); quantum-dot light-emitting diodes (QLEDs); perovskite light-emitting devices (PeLEDs); charge injection materials; charge transport materials; wide-bandgap semiconductors; thin-film devices; defect engineering; optoelectronic devices; circularly polarized electroluminescence; chiral optoelectronic materials; radical-based emitters; open-shell materials; organic semiconductors; inorganic semiconductors
(This special issue belongs to the Section Materials Chemistry)
Alkaloids: Chemistry and Biological Activity
edited by Changxing Qi
submission deadline 30 Jun 2027 | Viewed by 51 | Submission Open
Keywords: alkaloids; natural products; isolation and structure elucidation; biosynthesis; structural modification; pharmacological activity; structure–activity relationship
(This special issue belongs to the Section Natural Products Chemistry)
Research Progress and Application of Natural Compounds—3rd Edition submission deadline 30 Jun 2027 | Viewed by 49 | Submission Open
Keywords: natural products; primary and secondary metabolites; bioactive compounds; bioactive peptides; anticancer natural products; flavonoids; drug design
(This special issue belongs to the Section Natural Products Chemistry)
Featured Papers in Organometallic Chemistry—3rd Edition
edited by
submission deadline 30 Jun 2027 | Viewed by 36 | Submission Open
Keywords: organometallic chemistry; complexes; metals; metal–carbon bonding; main group metals; transition metals; lanthanides; catalysis; ligands; metal chemistry; phosphines; N-heterocyclic carbenes; bipyridines; homogeneous catalysis; cross-coupling; bond activation; ancillary ligands; photoredox catalysis; asymmetric catalysis; crystallography; spectroscopy
(This special issue belongs to the Section Organometallic Chemistry)
Emerging Materials and Chemistry for Next-Generation Batteries
edited by Ting He and Lu Chen
submission deadline 30 Jun 2027 | Viewed by 24 | Submission Open
Keywords: next-generation batteries; emerging electrode materials; battery chemistry; electrolytes; interfacial chemistry; electrochemical kinetics; energy-storage mechanisms; operando characterization; computational modeling; sustainable energy storage
(This special issue belongs to the Section Electrochemistry)
Current Research Status of Metal-Organic Frameworks and Covalent Organic Frameworks—2nd Edition
edited by Teng Zhang and Wenju Wang
submission deadline 30 Jun 2027 | Viewed by 21 | Submission Open
Keywords: gas separation; gas storage; catalyst; chemical sensing; biological application; energy storage
(This special issue belongs to the Section Materials Chemistry)
Advanced Multimodal Characterization of Organic and Polymeric Materials
edited by Pu Duan and
submission deadline 30 Jun 2027 | Viewed by 9 | Submission Open
Keywords: organic materials; polymer materials; advanced instrumentation; structural characterization; molecular dynamics
(This special issue belongs to the Section Materials Chemistry)
Advances in Biocompatible Surfaces, Coatings and Interfacial Phenomena
edited by Małgorzata Jurak
submission deadline 30 Jun 2027 | Viewed by 3 | Submission Open
Keywords: biocompatible surfaces and coatings; interfacial phenomena; colloidal stability and disperse systems; encapsulation and bioactive delivery; functional and fortified food
(This special issue belongs to the Section Physical Chemistry)
Pharmacological, Metabolic and Toxicological Profiling of Xenobiotics
edited by Yantong Sun and
submission deadline 1 Jul 2027 | Viewed by 99 | Submission Open
Keywords: xenobiotics; natural products; pharmacology; toxicity; metabolites; gut microbiota; pharmacokinetics
(This special issue belongs to the Section Medicinal Chemistry)
Molecular Approaches to Drug Design: From Target Identification to Delivery
edited by
submission deadline 31 Jul 2027 | 3 articles | Viewed by 5418 | Submission Open
Keywords: drug design; target identification; drug delivery; protein-based therapeutics; targeted therapy
(This special issue belongs to the Section Medicinal Chemistry)
Coordination Chemistry of d- and p-Block Metal Pnictides, Chalcogenides, and Halides submission deadline 31 Jul 2027 | 1 articles | Viewed by 840 | Submission Open
Keywords: coordination complexes; transition metals; main group metals; halides; chalcogenides; pnictides; bioinorganic compounds; photonic compounds; crystal structures; bandgap
(This special issue belongs to the Section Inorganic Chemistry)
Advanced Nanomaterials for Clean Energy Utilization and Pollution Control
edited by Xianglin Zhu
submission deadline 31 Jul 2027 | 1 articles | Viewed by 559 | Submission Open
Keywords: photocatalysis; hydrogen energy; CO2 reduction; advanced oxidation processes; nanomaterials; environmental remediation; energy conversion
(This special issue belongs to the Section Materials Chemistry)
Molecular and Supramolecular Thermodynamics submission deadline 31 Jul 2027 | 1 articles | Viewed by 444 | Submission Open
Keywords: chemical thermodynamics; supramolecular chemistry; non-covalent interactions; host–guest chemistry; molecular recognition; self-assembly; biomolecular interactions; solution thermodynamics; calorimetry; computational thermodynamics
(This special issue belongs to the Section Physical Chemistry)
Novel Biochemical Processes for Treatment and Valorization of Wastes and Biomass—Second Edition
edited by and Michail Fountoulakis
submission deadline 31 Jul 2027 | Viewed by 401 | Submission Open
Keywords: waste/biomass; valorization; biochemical processing; feedstocks; biocatalysts; biochemical approach
(This special issue belongs to the Section Green Chemistry)
ECSOC-30 submission deadline 31 Jul 2027 | Viewed by 100 | Submission Open
Keywords: bioorganic chemistry; medicinal chemistry; natural products; organic synthesis; physical organic chemistry; supramolecular chemistry; polymer
(This special issue belongs to the Section Organic Chemistry)
Low-Dimensional Materials for Energy Applications
edited by
submission deadline 31 Jul 2027 | Viewed by 59 | Submission Open
Keywords: electrochemical energy storage and conversion; batteries; supercapacitors; electrocatalysis; nanomaterials
(This special issue belongs to the Section Materials Chemistry)
Crystalline Framework Materials in Gas Separation and Storage Applications
edited by and Xiongli Liu
submission deadline 31 Jul 2027 | Viewed by 17 | Submission Open
Keywords: metal–organic frameworks (MOFs); covalent organic frameworks (COFs); hydrogen-bonded organic frameworks (HOFs); gas separation; gas storage; carbon capture; adsorption
(This special issue belongs to the Section Materials Chemistry)
Advances in Theoretical and Computational Chemistry: Molecular Structure, Solvation, Interactions and Materials Design submission deadline 31 Jul 2027 | Viewed by 15 | Submission Open
Keywords: theoretical chemistry; computational chemistry; molecular modeling; molecular dynamics; solvation; molecular interactions; computational biology; materials design
(This special issue belongs to the Section Computational and Theoretical Chemistry)
Bioactive Proteins and Peptides from Nature: Discovery and Therapeutic Applications
edited by
submission deadline 31 Jul 2027 | Viewed by 13 | Submission Open
Keywords: therapeutic proteins; therapeutic peptides; animals; plants; microorganisms; isolation and purification; molecular mechanisms; applications
(This special issue belongs to the Section Natural Products Chemistry)
Bioactive Compounds and Antioxidants from Sustainable Food Resources: Extraction, Characterization, and Applications
edited by , Carlos A. Conte-Junior and
submission deadline 31 Jul 2027 | Viewed by 8 | Submission Open
Keywords: bioactive compounds; antioxidants; functional foods; natural products; phenolic compounds; polysaccharides; nutraceuticals; food by-products; sustainable food resources; green extraction
(This special issue belongs to the Section Food Chemistry)
Droplet Chemistry: Superwetting, Evaporation and Applications submission deadline 15 Aug 2027 | 1 articles | Viewed by 704 | Submission Open
Keywords: superwetting; evaporation control; droplet manipulation; evaporation dynamics
(This special issue belongs to the Section Physical Chemistry)
Advances in Chemical Analysis Procedures (Part III): Future Trends in Reducing the Environmental Impact submission deadline 31 Aug 2027 | 1 articles | Viewed by 1417 | Submission Open
Keywords: green approaches; analytical chemistry; instrumental analysis; sample preparation; quantitative analysis; AI; tools; metrics
(This special issue belongs to the Section Analytical Chemistry)
AI and Molecular Modeling for Drug Discovery, Repurposing and Therapeutics submission deadline 31 Aug 2027 | Viewed by 139 | Submission Open
Keywords: artificial intelligence; machine learning; deep learning; molecular dynamics; molecular docking; structure-based drug design; virtual screening; pharmacophore modeling; ADMET prediction; drug repurposing; binding affinity prediction; generative drug design
(This special issue belongs to the Section Computational and Theoretical Chemistry)
Imatinib (Glivec or Gleevec) and Other Anticancer Agents: Commemorative Issue in Honor of Dr. Jürg Zimmermann on the Occasion of His 70th Anniversary submission deadline 31 Aug 2027 | Viewed by 132 | Submission Open
Keywords: Imatinib (Glivec or Gleevec); targeted cancer therapy; kinase inhibitors; small-molecule drugs; small-molecule anticancer agents; structure-based drug discovery; computational drug design; lead optimization; targeted protein degradation; molecular glues; protein–protein interaction modulators; medicinal chemistry; natural compound derivatives
(This special issue belongs to the Section Medicinal Chemistry)
Advanced Materials for Carbon Dioxide Capture, Separation, Utilization and Storage submission deadline 31 Aug 2027 | Viewed by 72 | Submission Open
Keywords: carbon dioxide capture; carbon capture, utilization, and storage (CCUS); gas separation; adsorption; porous materials; carbon-based materials; catalysis; surface functionalization; membranes; direct air capture (DAC); carbon dioxide utilization; computational modeling; machine learning; sustainability
(This special issue belongs to the Section Materials Chemistry)
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