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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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Recent Advances in Computer-Aided Drug Design and Drug Discovery, 2nd Edition

edited by

John Zhang

and Dingguo Xu

submission deadline 31 Aug 2026 | Viewed by 380 | Submission Open

Keywords: computer-aided drug design; structure-based drug design; ligand-based drug design; fragment-based drug design; pharmacophore; QSAR; molecular modelling; artificial intelligence

(This special issue belongs to the Section Computational and Theoretical Chemistry)

Advancing Next-Generation Technologies with MXenes, 2nd Edition

edited by Asif Shahzad and

Tej B. Limbu

submission deadline 31 Aug 2026 | Viewed by 371 | Submission Open

Keywords: MAX phase; 2D MXene; MXene derivatives and heterostructures; fluoride-free synthesis; energy storage; EMI; catalysis; water purification; bottom-up approaches; hybrid systems

(This special issue belongs to the Section Materials Chemistry)

Novel Biochemical Processes for Treatment and Valorization of Wastes and Biomass—Second Edition

edited by

Georgia Antonopoulou

and Michail Fountoulakis

submission deadline 31 Aug 2026 | Viewed by 366 | Submission Open

Keywords: waste/biomass; valorization; biochemical processing; feedstocks; biocatalysts; biochemical approach

(This special issue belongs to the Section Green Chemistry)

Advanced Functional Quantum Dots: Design, Properties and Application

edited by

Łukasz Kaczmarek

and

Piotr Zawadzki

submission deadline 31 Aug 2026 | Viewed by 364 | Submission Open

Keywords: quantum dots; functionalization; quantum modelling; novel materials; nanomaterials

(This special issue belongs to the Section Nanochemistry)

Antimicrobial Properties of Natural Products—Third Edition

edited by

Raphaël E. Duval

submission deadline 31 Aug 2026 | Viewed by 363 | Submission Open

Keywords: natural products; extracts; fractions; purified compounds; antimicrobial properties; bacteria; virus; fungi

(This special issue belongs to the Section Natural Products Chemistry)

Applications of Advanced Functional Materials: Electrocatalysis and Energy

edited by

Rajneesh Kumar Mishra

submission deadline 31 Aug 2026 | Viewed by 359 | Submission Open

Keywords: functional nanomaterials; advanced catalysts; hydrogen evolution reaction (HER); sustainable energy; electrocatalysis; energy conversion

(This special issue belongs to the Section Materials Chemistry)

Recent Advances in Lipid Peroxidation: Mechanisms and Inhibitors

edited by

Zijun Wu

submission deadline 31 Aug 2026 | Viewed by 358 | Submission Open

Keywords: lipid autoxidation; peroxyl radical; redox biology; oxidative stress; antioxidant; ferroptosis

(This special issue belongs to the Section Medicinal Chemistry)

Functional Polymeric Materials for Molecular Recognition and Bioseparation

edited by

Chunfang Xie

submission deadline 31 Aug 2026 | Viewed by 346 | Submission Open

Keywords: functional polymeric materials; molecularly imprinted polymers; smart/responsive polymers; biomimetic interfaces; affinity polymers; surface-imprinted materials; hydrogels; membranes; bioseparation; affinity chromatography; membrane separation; integrated system; continuous bioprocessing

(This special issue belongs to the Section Macromolecular Chemistry)

Nanomaterials for Advanced Electrodes

edited by Le Li and

Charles C. Chusuei

submission deadline 31 Aug 2026 | Viewed by 346 | Submission Open

Keywords: nanomaterials; electrodes; electrochemistry; surface and interface chemistry; electrocatalysis; electrochemical analysis

(This special issue belongs to the Section Electrochemistry)

Sustainable Chemistry with Organophosphorus Compounds

edited by

Petri A. Turhanen

submission deadline 31 Aug 2026 | Viewed by 345 | Submission Open

Keywords: organophosphorus compounds; phosphonates; phosphinates; phosphazenes; bisphosphonates; sustainable chemistry

(This special issue belongs to the Section Green Chemistry)

Recent Advances in Immobilization of Bioactive Molecules in Polymeric Materials

edited by

Zlatan Zlatev Denchev

and

Nadya Vasileva Dencheva

submission deadline 31 Aug 2026 | Viewed by 344 | Submission Open

Keywords: immobilization of biomolecules; polymer supports for biomolecules; covalent immobilization; non-covalent immobilization; immobilization by encapsulation/entrapment; stimuli-responsive polymer-based conjugates; molecularly imprinted polymers; biocatalysis with polymer-supported biomolecules; biosensing with polymer-supported biomolecules; drug/gene delivery with polymer-supported biomolecules

(This special issue belongs to the Section Macromolecular Chemistry)

Natural Products as Enzyme Inhibitors: Chemical Characterization and Bioactivity

edited by Niko Radulović and

Dragan Zlatkovic

submission deadline 31 Aug 2026 | Viewed by 334 | Submission Open

Keywords: natural products; enzyme inhibitors; chemical characterization; GC-MS; enzyme kinetics; molecular docking; QSAR; structure-activity relationships

(This special issue belongs to the Section Natural Products Chemistry)

Carbon Nanomaterial Chemistry: A Tribute to Prof. Randy L. Vander Wal

edited by

Bindu Antil

and

Constantine D. Stalikas

submission deadline 31 Aug 2026 | Viewed by 334 | Submission Open

Keywords: the chemistry of carbon nanomaterials; carbon/metal oxide; carbon material characterization

(This special issue belongs to the Section Nanochemistry)

Advanced Adsorbent Materials for Environmental Applications

edited by

Angelo Fenti

and

Pasquale Iovino

submission deadline 31 Aug 2026 | Viewed by 328 | Submission Open

Keywords: advanced adsorbents; MOFs/COFs and porous carbons; PFAS and emerging contaminants; adsorption mechanisms and kinetics; regeneration and stability; hybrid processes (photocatalysis and membranes); green synthesis

(This special issue belongs to the Section Applied Chemistry)

Pharmacological Effects of Natural Products: Antioxidant, Anti-Inflammatory and Anticancer Activities, 2nd Edition

edited by

Juan Carlos Sepúlveda-Arias

submission deadline 31 Aug 2026 | Viewed by 323 | Submission Open

Keywords: natural products; plant extracts; phytochemical inflammatory diseases; oxidative stress; cancer; biological activity; drug discovery

(This special issue belongs to the Section Natural Products Chemistry)

Extraction and Adsorption of Chemicals from Wastewater

edited by Peng Liu,

Mohammed Baalousha

and

Yongchang Sun

submission deadline 31 Aug 2026 | Viewed by 312 | Submission Open

Keywords: environmental depollution; adsorption processes; catalytic decontamination; porous and layered materials; characterization methods; adsorption removal

(This special issue belongs to the Section Green Chemistry)

Lipids and Surfactants in Drug Discovery, Development and Delivery Systems

edited by

Katarina Nikolić

and

Marija Popovic-Nikolic

submission deadline 31 Aug 2026 | Viewed by 308 | Submission Open

Keywords: micelles; liposomes; micro- and nano-emulsions; solubility; physicochemical and pharmacokinetic properties; drug design; controlled release; drug discovery; drug development

(This special issue belongs to the Section Medicinal Chemistry)

Design, Synthesis, and Application of Functional Nanomaterials in Environmental Analysis and Agriculture Protection

edited by

Jiangjiang Gu

submission deadline 31 Aug 2026 | Viewed by 304 | Submission Open

Keywords: functional nanomaterials; environmental analytical chemistry; environmental pollutants; agriculture protection; abiotic and biotic stress; response mechanisms; analytical techniques

(This special issue belongs to the Section Materials Chemistry)

Cutting-Edge Separation and Detection Approaches in Pharmaceutical Analysis

edited by

Małgorzata Dołowy

and

Malgorzata Jelen

submission deadline 31 Aug 2026 | Viewed by 301 | Submission Open

Keywords: new active pharmaceutical ingredients; drug synthesis; drug analysis; in silico methods in pharmaceutical analysis; artificial intelligence techniques in drug design; separation techniques in pharmaceutical analysis; QSAR and QSPR methods in drug design and analysis

(This special issue belongs to the Section Analytical Chemistry)

Covalent Organic Frameworks for Photocatalysis or Fluorescence Detection

edited by

Long Hao

and Bing Han

submission deadline 31 Aug 2026 | Viewed by 300 | Submission Open

Keywords: covalent organic framework (COF); photocatalysis; water splitting; CO2 reduction; H2O2 production; fluorescence detection

(This special issue belongs to the Section Photochemistry)

Macrocyclic Molecules: Unveiling Structure, Function, and Theory

edited by

Todor Dudev

and Stiliyana Pereva

submission deadline 31 Aug 2026 | Viewed by 296 | 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)

Catalytic Materials from Wastes for Environmental Pollution Control

edited by

Jorge Sambeth

, Maria Victoria Gallegos and Franco Dubois

submission deadline 31 Aug 2026 | Viewed by 295 | Submission Open

Keywords: waste valorization; heterogeneous catalysis; environmental remediation; circular economy; sustainable energy

(This special issue belongs to the Section Materials Chemistry)

Decoding Structures from Molecules to Crystals/Solutions: Characterization and Computational Simulations

edited by Baoshan Wang

submission deadline 31 Aug 2026 | 1 articles | Viewed by 288 | Submission Open

Keywords: molecular geometries and bonding; synthesis and catalysis; spectroscopy analysis; solvation effect; chemical bond; computational chemistry; molecular design

(This special issue belongs to the Section Molecular Structure)

Advances in European Electrochemistry

edited by

Agnieszka Nosal-Wiercińska

submission deadline 31 Aug 2026 | Viewed by 286 | Submission Open

Keywords: electrode processes; “cap-pair” effect; electrodes; electrode materials modifications; (bio)electroanalytical applications; double layer interface; adsorption; electrocatalysis; supercapacitor; batteries; fuel cell; voltammetry; electrochemical impedance spectroscopy

(This special issue belongs to the Section Electrochemistry)

Heterocyclic Compounds Against Cancer and Neurodegenerative Diseases

edited by

Elena Cichero

submission deadline 31 Aug 2026 | Viewed by 284 | Submission Open

Keywords: cancer; neuroprotection; drug; modeling; drug design

(This special issue belongs to the Section Medicinal Chemistry)

Asymmetric Synthesis and Catalysis of Chiral Molecules

edited by

Yangxue Liu

submission deadline 31 Aug 2026 | Viewed by 284 | Submission Open

Keywords: asymmetric synthesis; asymmetric catalysis; chiral catalyst; chiral functional materials; chiral separations; chiral resolution

(This special issue belongs to the Section Organic Chemistry)

Next-Generation Metal Halides: Luminescence, Stability, and Device Applications

edited by Rastgo Hawrami

submission deadline 31 Aug 2026 | Viewed by 277 | Submission Open

Keywords: metal halide perovskites; lead-free metal halides; photoluminescence; self-trapped excitons (STEs); stability engineering; passivation strategies; light-emitting diodes (LEDs); photodetectors; dimensionality engineering; ion migration; defect physics; scalable synthesis and device integration

(This special issue belongs to the Section Photochemistry)

Halogen-Controlled Synthesis of Useful Organic Molecules—Second Edition

edited by Cheng-Pan Zhang and

Toshifumi Dohi

submission deadline 31 Aug 2026 | Viewed by 275 | Submission Open

Keywords: halogens; halogen-based reagents; hypervalent compound; new synthetic transformation; selective transformation; unique halogenated substrates; bioactive compounds; organic materials

(This special issue belongs to the Section Organic Chemistry)

Synthesis and Applications of Magnetic Nanocomposites

edited by Jérôme Depeyrot and Guilherme Gomide

submission deadline 31 Aug 2026 | Viewed by 275 | Submission Open

Keywords: magnetism; nanocomposites; nanoparticles; colloidal dispersions; advanced design and synthesis; energy transition; life science (drug delivery and magnetohyperthermia); water remediation; multiscale structure and self assembly

(This special issue belongs to the Section Nanochemistry)

Separation and Detection Methods: Analytical Advances for Food and Food Components

edited by

Małgorzata Dołowy

and

Malgorzata Jelen

submission deadline 31 Aug 2026 | Viewed by 275 | Submission Open

Keywords: macro and micronutrients; food analysis; food quality control methods; in silico methods in food analysis; artificial intelligence techniques in food analysis and design; separation techniques in food analysis; QSAR and QSPR methods in food study

(This special issue belongs to the Section Analytical Chemistry)

Advances in Targeted Delivery of Nanomedicines, 2nd Edition

edited by

Sreejesh Sreedharan

submission deadline 31 Aug 2026 | Viewed by 274 | Submission Open

Keywords: nanomedicines; drug delivery; target delivery; nanoscience; cancer signaling

(This special issue belongs to the Section Medicinal Chemistry)

Surfactants—SWOT Portfolio

edited by

Tanja Pušić

and

Tihana Dekanić

submission deadline 31 Aug 2026 | Viewed by 273 | Submission Open

Keywords: surfactants; surfaces; adsorption; formulations; ecological approach; environmental assessment

(This special issue belongs to the Section Physical Chemistry)

Nature-Inspired Drug Discovery

edited by

Stefano D’Errico

submission deadline 31 Aug 2026 | Viewed by 273 | Submission Open

Keywords: nature-inspired drug discovery; natural products; bioinspired medicinal chemistry; biomimetic synthesis; natural product-inspired scaffolds; semi-synthetic compounds; chemical biology; structure–activity relationships (SARs); molecular recognition; marine natural products; plant- and microbial-derived scaffolds; nucleic acid-targeting ligands; enzyme and receptor modulation; computational drug design

(This special issue belongs to the Section Natural Products Chemistry)

Preparation and Applications of Cellulose-Based Materials

edited by Xiaran Miao

submission deadline 31 Aug 2026 | Viewed by 266 | Submission Open

Keywords: biomass; cellulose extraction; pretreat; crystal structure characterization; chemical modification; TEMPO oxidation; homogenization; nanocellulose; CNF/CNC/BNC; nanocomposites; applications

(This special issue belongs to the Section Applied Chemistry)

Cancer Biomarkers for Detection, Diagnosis and Prognosis

edited by

Yuanyuan Fu

submission deadline 31 Aug 2026 | Viewed by 265 | Submission Open

Keywords: detection; diagnosis; prognosis; cancer; biomarker; genomic; proteomic; metabolomic; epigenomic; analytical; high-throughput screening; personalized treatment; monitor; predict; identify; validate

(This special issue belongs to the Section Chemical Biology)

Current Development of Asymmetric Catalysis and Synthesis, 2nd Edition

edited by

Jiaxi Xu

submission deadline 31 Aug 2026 | Viewed by 265 | Submission Open

Keywords: asymmetric synthesis; asymmetric catalysis; transition metal-catalyzed asymmetric catalysis and synthesis; organocatalyzed asymmetric catalysis and synthesis; enzyme-catalyzed catalysis and synthesis; kinetic resolution; theoretical investigations into asymmetric catalysis and synthesis

(This special issue belongs to the Section Organic Chemistry)

Fungal Biotechnology: Discovery, Biosynthesis, and Translation

edited by

Bita Zaferanloo

and Shoji Maehara

submission deadline 31 Aug 2026 | Viewed by 261 | Submission Open

Keywords: fungal metabolites; fungal natural products; secondary metabolites; bioactive compounds; endophytic fungi; host–fungus interactions; purification; structure elucidation; LC–MS/MS; spectroscopy; dereplication; biosynthetic pathways (chemical perspective); biocatalysis; semisynthesis; plant growth promotion; bioprocessing; biocontrol agents; biomaterials

(This special issue belongs to the Section Natural Products Chemistry)

Amphiphilic Molecules, Interfaces and Colloids: 3rd Edition

edited by

Plamen Tchoukov

and Khristo Khristov

submission deadline 31 Aug 2026 | Viewed by 256 | 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)

Applied Chemistry in Asia, 2nd Edition

edited by Lihua Wang and

Xuebing Zhao

submission deadline 31 Aug 2026 | Viewed by 249 | Submission Open

Keywords: applied chemistry; new molecules and natural materials; solar energy and photo-electro-catalysis; analytical methods and techniques; electrochemistry and energy; biodegradable materials and medicines; environment and green chemistry

(This special issue belongs to the Section Applied Chemistry)

Insights into the Catalytic Transformation of C1 Molecules

edited by Yunlei An

submission deadline 31 Aug 2026 | Viewed by 245 | Submission Open

Keywords: C1 catalysis; syngas conversion; CO2 utilization; methane activation; methanol conversion; catalyst design; reaction mechanisms

(This special issue belongs to the Section Green Chemistry)

Biohybrid Nanocomposites: When Nature and Nanotechnology Merge to Offer Novel Biomaterials

edited by

Si Amar Dahoumane

submission deadline 31 Aug 2026 | Viewed by 240 | Submission Open

Keywords: bionanocomposites; scaffolds; nanoparticles; surface functionality; sustainability; synthesis; properties; applications

(This special issue belongs to the Section Nanochemistry)

Materials for Wastewater Treatment: Design and Performance

edited by

Vusumzi E. Pakade

and

Julien Vieillard

submission deadline 31 Aug 2026 | Viewed by 240 | Submission Open

Keywords: scale-up; advanced materials; adsorption; biomaterials; water treatment

(This special issue belongs to the Section Materials Chemistry)

The Application of Nanomaterials in Drug Delivery

edited by

Maria Antònia Busquets

and

Anna Karewicz

submission deadline 31 Aug 2026 | Viewed by 227 | Submission Open

Keywords: nanomaterials; drug delivery; nanocarrier synthesis; chemical functionalization; surface engineering; stimuli-responsive systems; supramolecular interactions; computational design

(This special issue belongs to the Section Applied Chemistry)

Magnetic Composite: Structures, Properties, and Potential Applications

edited by

Selcuk Atalay

submission deadline 31 Aug 2026 | Viewed by 223 | Submission Open

Keywords: magnetic composites; multifunctional materials; structure–property relationships; interface engineering; hybrid and nanostructured composites; electromagnetic and sensing applications; energy harvest; advanced functional materials; magnetoelectric materials

(This special issue belongs to the Section Materials Chemistry)

Design and Functionalization of Semiconductor Nanomaterials for Photocatalysis

edited by Virgínia Ferreira and

Olinda Monteiro

submission deadline 31 Aug 2026 | Viewed by 222 | Submission Open

Keywords: photocatalysis; semiconductor nanoparticles; nanomaterials; heterogeneous catalysis; green photo-catalytic reactions; energy conversion; photo-assisted redox processes; pollutants photodegradation

(This special issue belongs to the Section Materials Chemistry)

Design and Therapeutic Applications of Nano-, Micro-, and Macro-Capsules

edited by

Bartosz Tylkowski

submission deadline 31 Aug 2026 | Viewed by 219 | Submission Open

Keywords: optimization of micro- and nano-encapsulation; encapsulation technologies; capsule; therapeutic applications; medicinal chemistry

(This special issue belongs to the Section Medicinal Chemistry)

Structure and Function Research in Food Chemistry

edited by Nevzat Konar and

Nazlı Kanca

submission deadline 31 Aug 2026 | Viewed by 215 | Submission Open

Keywords: food macromolecules; food microstructure; food structure-function relationships; bioactive food compounds; functional food; molecular interactions in food systems

(This special issue belongs to the Section Food Chemistry)

Current Trends and Challenges in Biosensors for Medical Applications

edited by

Zhanmin Liu

and Qiming Chen

submission deadline 31 Aug 2026 | Viewed by 207 | Submission Open

Keywords: biosensing chemistry; molecular recognition; analytical chemistry; chemical transduction; functional materials

(This special issue belongs to the Section Applied Chemistry)

Design, Synthesis, and Biological Evaluation of Pyridone Derivatives

edited by