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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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New Insights in Pharmaceutical Analytical Chemistry

edited by

Van Schepdael Ann

submission deadline 30 Sep 2026 | Viewed by 96 | Submission Open

Keywords: entire drug life cycle; separation techniques; spectrometric techniques; sensors; multidisciplinary tools; emerging trends

(This special issue belongs to the Section Analytical Chemistry)

Valorization of Biomass and Bioplastics for Recovery of Value-Added Products

edited by

Abid Hussain

submission deadline 30 Sep 2026 | Viewed by 92 | Submission Open

Keywords: valorization; biological; biodegradable; polymer; agricultural; residue; food; waste; lignocellulosic; biomass; bioplastic; electrochemical; catalytic; hybrid; biorefined; microbial; enzymatic; conversion; depolymerization; separation

(This special issue belongs to the Section Green Chemistry)

Silicon Complexes‒Syntheses, Crystal Structures, Coordination Studies and Potential Applications

edited by

Jörg Wagler

submission deadline 30 Sep 2026 | Viewed by 85 | Submission Open

Keywords: silicon; silicon complexes; Si-compounds; coordination compounds; crystal structures

(This special issue belongs to the Section Inorganic Chemistry)

Biomedical Applications of Hydrogels: Current Status and Advances

edited by Miriam Di Martino and

Simona Concilio

submission deadline 30 Sep 2026 | Viewed by 57 | Submission Open

Keywords: hydrogels; injectable hydrogels; stimuli-responsive hydrogels; drug delivery; gene delivery; wound healing; tissue engineering; regenerative medicine; 3D bioprinting; biosensing

(This special issue belongs to the Section Macromolecular Chemistry)

QSAR and QSPR: Recent Developments and Applications, 5th Edition

edited by

Bono Lučić

submission deadline 1 Oct 2026 | Viewed by 290 | Submission Open

Keywords: QSAR/QSPR modelling; development of molecular descriptors; molecular structure representation; data mining; machine learning; regression QSAR/QSPR modelling; classification QSAR/QSPR modelling; model optimization protocols; model validation algorithms; model quality metrics; random accuracy; ensemble QSAR/QSPR modelling; applicability domain; QSAR/QSPR model interpretation; comparative modelling; drug design; drug discovery; environmentally-relevant activity; biological activity; physicochemical property

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

Lignocellulosic Biomass Utilization: From Waste to Value-Added Products

edited by

Encarnación Ruiz Ramos

and

Irene Gómez Cruz

submission deadline 1 Oct 2026 | Viewed by 271 | Submission Open

Keywords: lignocellulosic biomass; value-added products; biomaterials; biorefinery; circular economy; bioenergy; sustainable development goals; green chemistry

(This special issue belongs to the Section Green Chemistry)

Biomarker for Molecular-Targeted Cancer Therapy

edited by

Sae-Ock Oh

submission deadline 10 Oct 2026 | 1 articles | Viewed by 865 | Submission Open

Keywords: biomarkers; chemical biology; targeted cancer therapy; molecular mechanisms; small-molecule probes; druggable pathways; precision oncology

(This special issue belongs to the Section Chemical Biology)

Biologically Active Compounds in Functional Foods

edited by

Dominika Średnicka-Tober

submission deadline 15 Oct 2026 | 2 articles | Viewed by 3367 | Submission Open

Keywords: functional foods; bioactive compounds; vitamins; antioxidants; phenolics; functional ingredients; functional properties; fortified foods; enriched foods; food chemistry; bioavailability; food matrix

(This special issue belongs to the Section Food Chemistry)

Bioactive Compounds from Fruits and Vegetables

edited by

Simona Fabroni

Krystian Marszałek

and

Aldo Todaro

submission deadline 15 Oct 2026 | Viewed by 246 | Submission Open

Keywords: fruit and veggie products; bioactive compounds; food supplements and formulations; natural compounds; in vitro and in vivo bioavailability; antioxidant efficacy; green extraction and purification

(This special issue belongs to the Section Food Chemistry)

Microfluidics: Applications for Analytical Purposes in Chemistry

edited by

Jiao Zhai

and

Yanwei Jia

submission deadline 15 Oct 2026 | Viewed by 212 | Submission Open

Keywords: microfluidics; chemical analysis; lab-on-a-chip; biosensing

(This special issue belongs to the Section Analytical Chemistry)

Computationally Guided Medicinal Chemistry: Molecular Modeling, Scaffold Design, and Multi-Target Drug Discovery

edited by

Vassilios Myrianthopoulos

Alessia Bono

Annamaria Martorana

and

Antonino Lauria

submission deadline 15 Oct 2026 | Viewed by 158 | Submission Open

Keywords: rational drug design; multi-target drug discovery; drug repurposing; scaffold design; computer-aided drug design (CADD); molecular modeling; predictive modeling

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

Ultrasounds and Microwave Assisted Reactions as Modern Eco-Friendly Useful Tools in Medicinal Chemistry

edited by

Ionel Mangalagiu

submission deadline 15 Oct 2026 | Viewed by 152 | Submission Open

Keywords: microwave; microwave and ultrasounds; synthesis; cycloadditions; heterocycles; anticancer; antituberculosis; antimicrobials; anti-HIV; other biological activities; fluorescent derivatives for medicinal chemistry

(This special issue belongs to the Section Medicinal Chemistry)

Advances in Valorization Strategies for Grape By-Products

edited by

Tzonka Ivanova Godjevargova

and Yavor Lukanov Ivanov

submission deadline 15 Oct 2026 | Viewed by 133 | Submission Open

Keywords: grape by-products; valuable biologically active substances; biological activity; antioxidant; anti-inflammatory; antimicrobial and anticancer; green extraction; storage conditions; plant extracts; providing synergistic action; stabilization of purified extracts; cosmetics; food industry; medicine; biodegradable packaging films

(This special issue belongs to the Section Food Chemistry)

Phenolic Compounds from Plants

edited by

Concepción Pérez-Lamela

and

Pawel Gornas

submission deadline 16 Oct 2026 | Viewed by 223 | Submission Open

Keywords: phenolic compounds; analytical methods; chemical structure; biological activities; bioavailability

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

Advances in Organic Synthesis in Pharmaceuticals, Agrochemicals and Materials—2nd Edition

edited by Zhao-Yang Wang and Le Li

submission deadline 30 Oct 2026 | 2 articles | Viewed by 1137 | Submission Open

Keywords: organic synthetic methods; synthesize pharmaceuticals; agrochemicals; and materials; organic photosynthesis; organic electrochemical synthesis; biocatalysis; AI-based organic synthesis

(This special issue belongs to the Section Organic Chemistry)

Radiochemistry: Present Status and Future Perspectives

edited by Gregory P. Holmbeck and

Travis S. Grimes

submission deadline 30 Oct 2026 | Viewed by 346 | Submission Open

Keywords: actinides; isotope production; nuclear energy; nuclear medicine; radioisotopes; radiolysis; separations; waste management

(This special issue belongs to the Section Medicinal Chemistry)

Emerging Contaminants in Environmental and Biological Systems: Analytical Challenges and Solutions

edited by

Agnese Giacomino

and

Paolo Inaudi

submission deadline 30 Oct 2026 | Viewed by 209 | Submission Open

Keywords: emerging contaminants; trace analysis; new analytical methods and techniques; food; environmental matrices; sample preparation

(This special issue belongs to the Section Analytical Chemistry)

Thermodynamics of Metal Cation Coordination: From Fundamental Equilibria to Biological and Environmental Systems

edited by Clemente Bretti and Rosita Cappai

submission deadline 30 Oct 2026 | Viewed by 199 | Submission Open

Keywords: chemical speciation; metal cations; thermodynamic; stability constants; complexes; solution equilibria

Bioactive Compounds from Natural Sources: Novel Extraction Methods, Protection and Therapeutic Potential

edited by

Rosalva Mora-Escobedo

Cristian Jiménez Martínez

and Liliana Alamilla

submission deadline 30 Oct 2026 | Viewed by 197 | Submission Open

Keywords: bioactive compounds; natural products; green extraction; purification; separation techniques; encapsulation; nanoencapsulation; therapeutic potential; drug discovery; nutraceuticals; stability; bioavailability

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

Synthesis and Chemoenzymatic Approaches to Pharmaceutically Relevant Products and Intermediates

edited by

Elena Pini

, Raffaella Gandolfi and

Giorgio Facchetti

submission deadline 30 Oct 2026 | Viewed by 184 | Submission Open

Keywords: organic synthesis; chemoenzymatic synthesis; active pharmaceutical ingredients (APIs); pharmaceutical intermediates; drug development; organometallic catalysis; stereo-controlled reactions

(This special issue belongs to the Section Organic Chemistry)

Drug Metabolism in Personalized Oncology: From Molecular Mechanisms to Clinical Translation

edited by

Gianluca Catucci

submission deadline 30 Oct 2026 | Viewed by 155 | Submission Open

Keywords: drug metabolism; anticancer drugs; polymorphisms; enzymes; drug biotransformation

(This special issue belongs to the Section Medicinal Chemistry)

Recent Advances in Exploiting Ionic Liquids for Biocatalytic and Pharmaceutical Application

edited by

Amal A.M. Elgharbawy

and

Muhammad Moniruzzaman

submission deadline 31 Oct 2026 | 6 articles | Viewed by 21346 | Submission Open

Keywords: ionic liquids; nanomaterials; emulsions; biological activity; biocatalysis; active pharmaceutical ingredients; drug delivery; mechanism of action; toxicity; pharmaceuticals; enzymes

(This special issue belongs to the Section Molecular Liquids)

5th Anniversary of Section "Flavours and Fragrances" and 30th Anniversary of Molecules

edited by

Henryk H. Jeleń

submission deadline 31 Oct 2026 | 6 articles | Viewed by 16333 | Submission Open

Keywords: flavor; aroma; taste; fragrances; volatilomics; flavoromics; sensomics; food flavors; analysis of flavor compounds

(This special issue belongs to the Section Flavours and Fragrances)

Insights on Inorganic/Organic Composites Containing Natural Bioactive Molecules

edited by

Stefania Cometa

submission deadline 31 Oct 2026 | 3 articles | Viewed by 7572 | Submission Open

Keywords: hybrid material; composite; natural compound; clay; drug delivery system; solid phase adsorption; bioactivity

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

Design, Synthesis and Biological Evaluation of Medicinal Potential Compounds—2nd Edition

edited by

Renato Emanuel Felix Boto

and

Samuel Martins Silvestre

submission deadline 31 Oct 2026 | 8 articles | Viewed by 6406 | Submission Open

Keywords: bioactive compounds; design; synthesis; biological evaluation; in silico evaluation; in vitro evaluation; in vivo evaluation

(This special issue belongs to the Section Medicinal Chemistry)

Synthesis and Derivatization of Heterocyclic Compounds

edited by Philipp Natho and

Marco Colella

submission deadline 31 Oct 2026 | 4 articles | Viewed by 5185 | Submission Open

Keywords: heterocyclic compounds; spirocyclic compounds; enabling technology; synthetic methodologies; strained heterocycles; medicinal chemistry; fused compounds

(This special issue belongs to the Section Organic Chemistry)

Bioactive Properties and Chemical Composition of Wild Edible Species, 2nd Edition

edited by Spyridon Petropoulos

submission deadline 31 Oct 2026 | 4 articles | Viewed by 4895 | Submission Open

Keywords: wild edible species; bioactive properties; polyphenols; antioxidant activity; antimicrobial properties; carotenoids; vitamins

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

Natural Products with Pharmaceutical Activities, 2nd Edition

edited by

Sokcheon Pak

and

Soo Liang Ooi

submission deadline 31 Oct 2026 | 4 articles | Viewed by 4826 | Submission Open

Keywords: bioactive compounds; drug discovery; natural product chemistry; pharmacological evaluation; structure– activity relationship

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

Catalytic Materials for Energy and Environment: Preparation, Properties and Applications

edited by

Ana Paula Da Costa Ribeiro

and Yanfei Xu

submission deadline 31 Oct 2026 | 3 articles | Viewed by 4651 | Submission Open

Keywords: biomass conversion; CO2 hydrogenation; plastic degradation; alkane dehydrogenation; syngas conversion; methane reforming; catalysts for energy and environment; catalytic mechanism

(This special issue belongs to the Section Materials Chemistry)

NMR and MRI in Materials Analysis: Opportunities and Challenges

edited by

Igor Serša

submission deadline 31 Oct 2026 | 4 articles | Viewed by 4398 | Submission Open

Keywords: molecular dynamics and transport phenomena in polymers; hardening reactions in materials; magnetic resonance in analysis of pharmaceutical products; contrast agents; chemistry of wood and its products; thermal and other types of processing of foods; electrochemistry and transport phenomena in batteries and other energy storage devices

Plant Metabolites: Isolation, Phytochemistry, and Biological Activities

edited by

Dagmara Wróbel-Biedrawa

, Karolina Grabowska and

Luca Rastrelli

submission deadline 31 Oct 2026 | 3 articles | Viewed by 4128 | Submission Open

Keywords: isolation; plant metabolites; plant extracts; medicinal plants; biological activity assessment

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

Recent Advances in Catalysts for Biomass Conversion

edited by

Minghao Li

and Chunlin Chen

submission deadline 31 Oct 2026 | 1 articles | Viewed by 3868 | Submission Open

Keywords: biomass utilization; biomass platform chemicals; lignocellulose model compounds; catalysis; bio-based materials

Advanced Oxidation of Emerging Pollutants in Water

edited by Rongfang Yuan

submission deadline 31 Oct 2026 | 1 articles | Viewed by 3032 | Submission Open

Keywords: advanced oxidation; photocatalytic oxidation; photoelectrocatalytic processes; ultrasonic irradiation; peroxymonosulfate activation; emerging pollutants; water treatment

(This special issue belongs to the Section Green Chemistry)

Nanochemistry in Asia

edited by Lei Huang and

Feng Hu

submission deadline 31 Oct 2026 | 4 articles | Viewed by 3027 | Submission Open

Keywords: nanochemistry; nanomaterials; nanomedicine; nanotoxicity; nanocatalysis

(This special issue belongs to the Section Nanochemistry)

Plant and Animal Bioreactors: Insights into Bioactive Molecules for Therapeutic Innovation

edited by

Katarzyna Wiktorska

and

Agata Kućko

submission deadline 31 Oct 2026 | 1 articles | Viewed by 2756 | Submission Open

Keywords: plant bioreactors; animal bioreactors; bioproduction; plant metabolites; plant hormones; biologics; biosimilars; drug research and development; nutraceuticals; plant engineering; pharmaceutical biotechnology; agricultural biotechnology; bioactive molecules

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

Advances in Textile Coloration and Finishing for Sustainable and Smart Textiles

edited by

Joonseok Koh

submission deadline 31 Oct 2026 | 1 articles | Viewed by 2655 | Submission Open

Keywords: sustainable dyeing; eco-friendly dyes; functional finishing; smart textiles; green finishing processes

Neurochemistry: Recent Advances and Future Opportunities in Antidepressants and Mood Stabilizers

edited by

Simona Dedoni

submission deadline 31 Oct 2026 | 1 articles | Viewed by 2070 | Submission Open

Keywords: neurochemistry; antidepressants; mood stabilizers; neurotransmitters; neuroplasticity; biomarkers; inflammation and mood disorders; personalized medicine; rapid-acting therapeutics; mechanisms of action

(This special issue belongs to the Section Medicinal Chemistry)

Development of Food Packaging Materials, 2nd Edition

edited by

Michael Kontominas

submission deadline 31 Oct 2026 | 2 articles | Viewed by 1981 | Submission Open

Keywords: plastics; glass; metals; paper/paperboard; biodegradable materials; recyclable materials; active and Intelligent materials; nanomaterials in packaging

(This special issue belongs to the Section Materials Chemistry)

Recent Advances in Biocatalysis

edited by

Raffaele Saladino

and

Eliana Capecchi

submission deadline 31 Oct 2026 | 1 articles | Viewed by 1852 | Submission Open

Keywords: enzymatic cascade reactions; artificial metabolism and minimal systems; hybrid chemoenzymatic catalysis; enzyme immobilization and nanostructured supports; sustainable and green biocatalysis

(This special issue belongs to the Section Bioorganic Chemistry)

New Perspectives on Analytical Methods in Food Products

edited by

Giovanni Caprioli

and

Gulzhan Khamitova

submission deadline 31 Oct 2026 | 2 articles | Viewed by 1797 | Submission Open

Keywords: analytical methods; food and plant analysis; chemical characterization of by-products; valorization and recovery of by-products; extraction methods; liquid chromatography– mass spectrometry; gas chromatography– mass spectrometry; spectrophotometer

(This special issue belongs to the Section Food Chemistry)

Chemical Structures and Bioactivities of Natural Products Against Inflammation and Cancer

edited by

Xun Song

Guangxin Chen

and

Chi-shing Tai

submission deadline 31 Oct 2026 | 1 articles | Viewed by 1743 | Submission Open

Keywords: anti-inflammatory; anticancer; antitumor; natural products; drug development

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

Functional Nanomaterials in Green Chemistry: Catalysis and Environmental Remediation

edited by

Carlos Bruno Barreto Luna

Zhaohui Liu

and Ingridy Dayane dos Santos Silva

submission deadline 31 Oct 2026 | 1 articles | Viewed by 1740 | Submission Open

Keywords: functional nanomaterials; green chemistry; nanocatalysis; environmental catalysts; environmental remediation; biomass conversion; heterogeneous catalysis

(This special issue belongs to the Section Green Chemistry)

C-H Bond Functionalization of Heterocyclic Compounds

edited by

Dong Wang

submission deadline 31 Oct 2026 | 1 articles | Viewed by 1677 | Submission Open

Keywords: heterocycles; C-H activation; transition metal catalysis; site-selectivity; sustainable synthesis; photoredox chemistry; electrochemical functionalization; biologically active molecules

(This special issue belongs to the Section Organic Chemistry)

Novel Antiparasitic Molecules for Neglected Tropical Diseases

edited by

Carlos Monteiro

submission deadline 31 Oct 2026 | 2 articles | Viewed by 1486 | Submission Open

Keywords: neglected tropical diseases; antiparasitic agents; drug design and discovery; structure– activity relationships; drug resistance

(This special issue belongs to the Section Medicinal Chemistry)

Discovering the Pharmacological and Medicinal Potentials of Plant Flavonoids and Other Polyphenols from Nature

edited by

Duangjai Tungmunnithum

submission deadline 31 Oct 2026 | 2 articles | Viewed by 1478 | Submission Open

Keywords: flavonoids; polyphenols; natural product; anti-aging; anti-oxidative stress; anti-cancer; pharmacological activity; medical application

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

Density Functional Theory (DFT): From Conceptual Developments to Practical Applications

edited by

Gerardo M. Casañola-Martin

Yoan Hidalgo-Rosa

, Manuel Treto-Suárez and

Karel Mena-Ulecia

submission deadline 31 Oct 2026 | 2 articles | Viewed by 1442 | Submission Open

Keywords: density functional theory (DFT) methods; Ab initio molecular dynamics; elucidation of detection mechanisms; electronic structure and binding energies; catalysis and photocatalysis; optical properties and excited-state dynamics; DFT benchmarking and perspectives; molecular descriptors based on density functional theory.

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

Excited State Dynamics, Photokinetics and Photochemistry

edited by

Mounir Maafi

submission deadline 31 Oct 2026 | 1 articles | Viewed by 1420 | Submission Open

Keywords: photodegradation; excited-state properties; photocatalysis; photochromes; therapeutic photo-drugs; photokinetics; actinometry

Enzyme Catalysis: Recent Advances and Future Opportunities

edited by

Thiago Machado Pasin

and

Alex Graça Contato

submission deadline 31 Oct 2026 | 1 articles | Viewed by 1315 | Submission Open

Keywords: enzyme catalysis; protein structure; biophysical methods; enzyme engineering; computational enzymology; biocatalysis; mechanistic analysis

(This special issue belongs to the Section Bioorganic Chemistry)

Plant-Based Food Chemistry: Composition, Technological and Functional Quality

edited by