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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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NMR Spectroscopy in Structural Biology and Drug Discovery Research

edited by

Marilisa Leone

Flavia Anna Mercurio

and

Marian Vincenzi

submission deadline 31 Dec 2025 | 1 articles | Viewed by 1477 | Submission Open

Keywords: solution-NMR; in cell-NMR; solid state-NMR; NMR screening (small molecules and peptides); fragment-based drug discovery; SAR by NMR; ligand-based approaches; target-based approaches; protein-ligand interactions; peptides as drugs; epitope mapping; 19F NMR; chemical shift mapping

(This special issue belongs to the Section Bioorganic Chemistry)

Heavy Metal Pollutants in Water, Wastewater and Sediments: From Occurrence and Determination to Removal and Recovery

edited by

Maciej Thomas

Krzysztof Barbusiński

and

Tomáš Bakalár

submission deadline 31 Dec 2025 | 1 articles | Viewed by 1338 | Submission Open

Keywords: heavy metals; analytical methods; wastewater; sludge; recycling; green chemistry; circular economy; sustainable development

(This special issue belongs to the Section Green Chemistry)

Chemical Approaches in Water Treatment: Environmental Toxicology and Hygiene Perspectives

edited by

Antonietta Siciliano

and

Lorenzo Saviano

submission deadline 31 Dec 2025 | 1 articles | Viewed by 1331 | Submission Open

Keywords: water treatment technologies; environmental toxicology; hygiene practices; chemical contaminants; eco-friendly water treatment; public health safety; toxicological risk assessment; pollutant removal methods

(This special issue belongs to the Section Green Chemistry)

Enzyme Inhibitors: Design, Synthesis and Biological Evaluation—3rd Edition

edited by

Letizia Crocetti

and

Maris Cinelli

submission deadline 31 Dec 2025 | 1 articles | Viewed by 1307 | Submission Open

Keywords: enzyme inhibitors; drug design; organic synthesis; biological evaluation; molecular modeling studies; kinetic experiment

(This special issue belongs to the Section Chemical Biology)

Identification, Isolation, and Analysis of Phytochemicals from Plant-Derived Products

edited by

Lin Shi

and

Lu Yang

submission deadline 31 Dec 2025 | 1 articles | Viewed by 1216 | Submission Open

Keywords: phytochemicals; structural identification; composition analysis; plant products; pharmacological experiment; herbal medicine

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

Recent Advances in Flame Retardant Polymeric Materials, 2nd Edition

edited by

Chao Ma

submission deadline 31 Dec 2025 | 1 articles | Viewed by 1204 | Submission Open

Keywords: polymeric materials; flame retardants; synthesis; multifunctionality; mechanisms; nanocomposites

(This special issue belongs to the Section Materials Chemistry)

Anti-Aging and Skin Rejuvenation Ingredients: Design and Research

edited by

Anca Maria Juncan

Luca-Liviu Rus

and Daniela Lucia Muntean

submission deadline 31 Dec 2025 | 1 articles | Viewed by 1162 | Submission Open

Keywords: anti-aging ingredients; skin rejuvenation; nutricosmetics and cosmeceuticals; bioactive compounds; formulation and delivery systems; extracellular matrix and skin biology; in silico; in vitro and in vivo assessment

(This special issue belongs to the Section Applied Chemistry)

Degradation of Aromatic Compounds in the Environment

edited by

Urszula Guzik

and

Wojciech Smułek

submission deadline 31 Dec 2025 | 1 articles | Viewed by 1120 | Submission Open

Keywords: aromatic compounds; microorganisms; biodegradation; biotransformation; advanced oxidation processes

(This special issue belongs to the Section Organic Chemistry)

New Insights into Electrochemical Energy Storage and Conversion: Aqueous Rechargeable Batteries

edited by

Hongpeng Li

and Ruizheng Zhao

submission deadline 31 Dec 2025 | 1 articles | Viewed by 1118 | Submission Open

Keywords: aqueous batteries; electrochemical reactions; electrode materials; electrolyte; regulation

(This special issue belongs to the Section Electrochemistry)

Analysis of Pesticide Residues in Food and Environmental Samples

edited by

Xu Jing

and Xueke Liu

submission deadline 31 Dec 2025 | 1 articles | Viewed by 1115 | Submission Open

Keywords: analytical methods; green analytical chemistry; sample pretreatment; microextraction methods; detection techniques; quantitative determination; degradation pathways; metabolite analysis; toxicity evaluation

(This special issue belongs to the Section Analytical Chemistry)

The Role of Cannabinoids in Human Health

edited by

Christian Lehmann

submission deadline 31 Dec 2025 | 1 articles | Viewed by 1083 | Submission Open

Keywords: cannabinoids; synthetic cannabinoids; human health

(This special issue belongs to the Section Medicinal Chemistry)

Synthesis and Characterization of Peripherally Functionalized Porphyrazines and Phthalocyanines

edited by

Tomasz Koczorowski

and

Dariusz T. Mlynarczyk

submission deadline 31 Dec 2025 | 1 articles | Viewed by 960 | Submission Open

Keywords: porphyrazine; phthalocyanine; organic synthesis; photodynamic therapy; photodynamic inactivation; photocatalysis; photodegradation; electrocatalysis

(This special issue belongs to the Section Organic Chemistry)

Recent Advances in Antibacterial Nanomaterials

edited by

Luca Scotti

submission deadline 31 Dec 2025 | 1 articles | Viewed by 875 | Submission Open

Keywords: nanoparticles; biochemistry; antibacterial; bacteriostatic; cell membrane

(This special issue belongs to the Section Nanochemistry)

Phytochemical Wisdom: Traditional Medicinal Plants for Anti-Infective Drug Discovery

edited by

Paolo Coghi

submission deadline 31 Dec 2025 | 1 articles | Viewed by 857 | Submission Open

Keywords: traditional medicinal plants; anti-infective agents; antimicrobial resistance (AMR); medicinal chemistry; phytochemicals; natural product drug discovery

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

Plant-Based Food Science: Chemical Composition and Biological Activity—2nd Edition

edited by

Maja Jukić Špika

and Barbara Soldo

submission deadline 31 Dec 2025 | 1 articles | Viewed by 856 | Submission Open

Keywords: plants; extraction; chemical composition; biologically active compounds; antioxidation; antitumor activity; microbiological activity

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

Epoxy Resin Synthesis, Performance and Application Research: Second Edition

edited by

Jin Li

submission deadline 31 Dec 2025 | 1 articles | Viewed by 852 | Submission Open

Keywords: synthesis; modification; and characterization; curing kinetics and mechanism; epoxy-based nanocomposites; interface characteristics; advanced hardeners; modifiers; and accelerators; thermal; mechanical; and dielectric properties; applications; quantum chemical calculations; molecular design

(This special issue belongs to the Section Macromolecular Chemistry)

Recent Advances in Peptide Assembly and Bioactivity

edited by

Wen Li

submission deadline 31 Dec 2025 | 1 articles | Viewed by 803 | Submission Open

Keywords: peptide; self-assembly; co-assembly; stimuli-responsive; bioactivity; biomaterials

(This special issue belongs to the Section Bioorganic Chemistry)

Immunomodulatory and Anti-Inflammatory Activities of Natural Compounds with Adaptogenic Potential

edited by Daniel Załuski and

Jakub Gębalski

submission deadline 31 Dec 2025 | 1 articles | Viewed by 757 | Submission Open

Keywords: adaptogens; immunomodulation; inflammation; phytochemicals; herbal medicine; cytokines; oxidative stress

(This special issue belongs to the Section Medicinal Chemistry)

Advances in Electrochemical Sensors

edited by

Yixi Xie

submission deadline 31 Dec 2025 | 1 articles | Viewed by 713 | Submission Open

Keywords: electrochemical sensor; modified electrodes; photoelectrochemical sensor; wearable sensor; environmental monitoring; food safety analysis

(This special issue belongs to the Section Electrochemistry)

Development of Computational Approaches in Chemical Biology

edited by

Jinyu Li

, Dianyong Tang and Yichang Liu

submission deadline 31 Dec 2025 | 2 articles | Viewed by 683 | Submission Open

Keywords: computational chemical biology; molecular modeling; molecular dynamics simulations; AI in drug discovery; protein– ligand interactions; protein design; biological networks; multi-omics integration

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

Nanoparticles for Environmental Applications

edited by

Marija B. Radoičić

submission deadline 31 Dec 2025 | 1 articles | Viewed by 683 | Submission Open

Keywords: environmental nanotechnology; water treatment; remediation; nanoparticles; pollution control; EMI shielding; ecotoxicology; green chemistry

(This special issue belongs to the Section Materials Chemistry)

Recyclable Supramolecular Polymer Materials

edited by

Bo Qin

submission deadline 31 Dec 2025 | 1 articles | Viewed by 677 | Submission Open

Keywords: supramolecular polymers; recyclable materials; dynamic covalent chemistry; non-covalent interactions; self-healing materials; sustainable polymers; polymer recycling

(This special issue belongs to the Section Macromolecular Chemistry)

Selectivity and Theoretical Studies of Cycloaddition Reactions

edited by

Radomir Jasiński

Agnieszka Łapczuk

and Ewa Dresler

submission deadline 31 Dec 2025 | 1 articles | Viewed by 652 | Submission Open

Keywords: cycloaddition; selectivity; density functional theory (DFT); reaction mechanisms; catalysis; stereocontrol

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

New Materials for Gas Capture and Conversion

edited by Jie Xu and Yuandong Yang

submission deadline 31 Dec 2025 | 1 articles | Viewed by 638 | Submission Open

Keywords: gas capture; gas conversion; novel sorbents; efficient catalysts; kinetic modelling; thermodynamic analysis; process simulation

(This special issue belongs to the Section Materials Chemistry)

Silymarin and Derivatives: From Biosynthesis to Health Benefits 2.0

edited by

Dominique Delmas

submission deadline 31 Dec 2025 | Viewed by 595 | Submission Open

Keywords: silymarin: sources and biosynthesis; secondary metabolites and silymarin derivatives; silymarin bioavailability; silymarin and cardiovascular diseases; silymarin and metabolic syndrome; silymarin and cancer; silymarin and inflammation and immune diseases; silymarin and degenerative age-related diseases

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

Green Synthesis and Environmental Application of Biomass-Based Materials

edited by Congyu Zhang and

Xinhua Qi

submission deadline 31 Dec 2025 | 1 articles | Viewed by 580 | Submission Open

Keywords: biomass; biochar; functional material; environmental application; green synthesis; sustainability

(This special issue belongs to the Section Green Chemistry)

Recent Research on Photocatalysis for Energy Storage and Conversion

edited by

David Lee Phillips

and

Weihua Tang

submission deadline 31 Dec 2025 | 1 articles | Viewed by 578 | Submission Open

Keywords: photocatalyst; photo/electrocatalyst; energy storage and conversion; photogenerated carrier; carbon neutrality; semiconductors

(This special issue belongs to the Section Photochemistry)

Advances in Energetic Materials and Associated Detection Methods

edited by

Tomasz Jarosz

and Karolina Głosz

submission deadline 31 Dec 2025 | 1 articles | Viewed by 571 | Submission Open

Keywords: energetic materials; detection; sensors; fumes; risk assessment

(This special issue belongs to the Section Applied Chemistry)

Peptide Chemistry: Recent Trends and Advancements

edited by Fa-Jie Chen and

Alicja Kluczyk

submission deadline 31 Dec 2025 | Viewed by 534 | Submission Open

Keywords: peptide synthesis; cyclic peptide; peptide ligation; peptide stapling; peptide library; peptide therapy; structure and activity

(This special issue belongs to the Section Medicinal Chemistry)

Plant-Derived Compounds: Biological Functions and Therapeutic Potential

edited by

Myongjo Kim

submission deadline 31 Dec 2025 | 1 articles | Viewed by 504 | Submission Open

Keywords: plant-derived bioactive compounds; natural products; phytochemicals; biological activities; extraction and isolation; molecular mechanisms; phytotherapic products; ethnopharmacology

Recent Advances on Biomass Conversion and CO₂ Valorization: Steeping Towards a Circular Economy, 2nd Edition

edited by

Ana Belén Dongil

and Eva Castillejos-Lopéz

submission deadline 31 Dec 2025 | 1 articles | Viewed by 490 | Submission Open

Keywords: CO2 valorization; biomass conversion; catalysis

(This special issue belongs to the Section Green Chemistry)

Synthesis, Properties, and Applications of Chiral Molecules

edited by José Luis Olivares-Romero

submission deadline 31 Dec 2025 | 1 articles | Viewed by 472 | Submission Open

Keywords: asymmetric catalysis; new chiral catalyst; stereoselective synthesis of natural products and analogs; chiral auxiliaries and reagents; computational and mechanistic studies of chiral processes; stereochemical characterization (e.g.; ECD; VCD; NMR; XRD); chirality in pharmaceutical development (ADMET; enantioselective binding); enantioselective recognition; sensors; and separation technologies; chiral materials in optoelectronics; polymers; and supramolecular chemistry; green and sustainable strategies for chiral synthesis

(This special issue belongs to the Section Organic Chemistry)

Microwave-Assisted Rapid Preparation and Processing of Nanostructured Materials and Their Applications

edited by

Ying-Jie Zhu

and Hanping Yu

submission deadline 31 Dec 2025 | Viewed by 465 | Submission Open

Keywords: microwave; synthesis; preparation; processing; nanostructured materials; nanomaterials; nanostructures; application

(This special issue belongs to the Section Microwave Chemistry)

Multifunctional Electrocatalysts for Overall Water Splitting

edited by Haeseong Jang

submission deadline 31 Dec 2025 | Viewed by 461 | Submission Open

Keywords: electrocatalysts; water splitting; oxygen evolution reaction; hydrogen evolution reaction; nanostructure

(This special issue belongs to the Section Electrochemistry)

Molecular Dynamics for Chemical Reactions

edited by

Irmgard Frank

submission deadline 31 Dec 2025 | 1 articles | Viewed by 410 | Submission Open

Keywords: ab initio molecular dynamics; reactive dynamics; highly reactive systems

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

Computational Chemistry Approach for Materials Design

edited by

Tianwei He

and Lei Zhang

submission deadline 31 Dec 2025 | Viewed by 407 | Submission Open

Keywords: computational materials; catalysts; DFT calculation; machine learning; energy conversion and storage materials

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

Chemical Conversion and Utilization of CO₂

edited by Gang Li

submission deadline 31 Dec 2025 | Viewed by 373 | Submission Open

Keywords: CO2 utilization for green synthesis; photocatalytic CO2 utilization; C-H carboxylation with CO2; green synthetic methodology development; functional materials design for CO2 utilization

(This special issue belongs to the Section Organic Chemistry)

Functional Foods: Chemical Challenges and Opportunities

edited by Yan Zhang and Haixia Wu

submission deadline 31 Dec 2025 | Viewed by 354 | Submission Open

Keywords: functional foods; chemical stability; advanced extraction methods; chemical modification; chemical bioavailability; food safety

(This special issue belongs to the Section Food Chemistry)

Propolis in Human and Bee Health—2nd Edition

edited by

Magdalena Woźniak

and

Izabela Ratajczak

submission deadline 31 Dec 2025 | Viewed by 308 | Submission Open

Keywords: propolis; plant sources; biological activity; bee health; bioactive compounds; pharmacological properties; analytical methods; applications

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

Recent Advances in the Organic Synthesis of Bioactive Natural Compounds and Their Analogs

edited by

Ioannis Kostakis

and

Alexios Leandros Skaltsounis

submission deadline 31 Dec 2025 | Viewed by 294 | Submission Open

Keywords: bioactive natural compounds; organic synthesis; natural products; synthetic methodologies; medicinal chemistry; drug discovery; total synthesis

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

A Special Issue Celebrating the 75th Birthday of Professor Massimo Stefani

edited by

Manuela Leri

and

Monica Bucciantini

submission deadline 31 Dec 2025 | Viewed by 293 | Submission Open

Keywords: protein aggregates; natural compounds; enzyme biochemistry; protein folding; misfolding; and aggregation; amyloid diseases; natural polyphenols; neurodegenerative disorders

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

Exclusive Feature Papers in Natural Products Chemistry, 3rd Edition

edited by

David Barker

and

Francesco Cacciola

submission deadline 31 Dec 2025 | Viewed by 283 | Submission Open

Keywords: natural products; plant secondary metabolism; phytochemical analysis; nutrients and bioactive compounds; bioaccessibility and bioavailability; antioxidant; anti-inflammatory; anticancer

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

Exploring Schiff Base Ligands and Their Metal Complexes

edited by

Mihaela Badea

submission deadline 31 Dec 2025 | Viewed by 272 | Submission Open

Keywords: schiff base ligands; complexes; X-ray structure; antimicrobial; antitumor; antiviral activity; catalysts

(This special issue belongs to the Section Inorganic Chemistry)

Analytical Techniques in Environmental Chemistry, 2nd Edition

edited by

Marcin Frankowski

submission deadline 31 Dec 2025 | Viewed by 271 | Submission Open

Keywords: environmental analytical chemistry; contaminants; environmental impact assessment; analytical techniques; environmental pollution

(This special issue belongs to the Section Analytical Chemistry)

Plant-Based Bioactives and Sustainable Sources: Unlocking the Potential of Underutilized Resources

edited by

Ali Rashidinejad

and

Mirja Kaizer Ahmmed

submission deadline 31 Dec 2025 | Viewed by 256 | Submission Open

Keywords: valorization of agricultural and food processing by-products as sources of bioactives; extraction and purification techniques for plant-derived bioactive compounds; bioactive peptides and polyphenols from underutilized or wild plant species; functional and health-promoting properties of plant-based bioactives; sustainable biorefinery approaches for bioactive recovery; In vitro and in vivo evaluation of bioactivity (e.g.; antioxidant; anti-inflammatory; antimicrobial); applications in functional foods; nutraceuticals; and cosmeceuticals; environmental and economic assessments of sustainable bioactive sourcing

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

Advances in Ammonia Synthesis

edited by Wenbo Gao

submission deadline 31 Dec 2025 | Viewed by 243 | Submission Open

Keywords: ammonia synthesis; heterogeneous catalysis; nitrogen activation; ammonia energy; reaction mechanism; photo/electrochemical ammonia synthesis

(This special issue belongs to the Section Applied Chemistry)

Natural Products as Antimicrobial and Antiviral Agents: From Extraction to Therapeutic Applications

edited by

Maria Michela Salvatore

and

Anna Andolfi

submission deadline 31 Dec 2025 | Viewed by 242 | Submission Open

Keywords: bioactive compounds; specialized metabolites; metabolomics; antiviral activity; antimicrobial activity; infectious diseases

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

AI-Powered Biomolecular Modeling: Bridging Scales and Accelerating Discovery

edited by

Zhaoxi Sun

Jianzhong Chen

and Hui Wang

submission deadline 31 Dec 2025 | Viewed by 230 | Submission Open

Keywords: artificial intelligence; molecular simulations; machine learning; force field development; enhanced sampling; ab initio calculations

Exploring Heterocyclic Compounds: Design, Synthesis and Medicinal Chemistry Applications

edited by

Renzo Luisi

Smaranda Oniga

and

Philipp Natho

submission deadline 31 Dec 2025 | Viewed by 228 | Submission Open

Keywords: heterocyclic compounds; medicinal chemistry; drug design; synthetic methodologies; structure– activity relationships (SARs); computational chemistry

(This special issue belongs to the Section Organic Chemistry)

Biodegradable Functional Copolymers, Second Edition

edited by

Jean Coudane

submission deadline 31 Dec 2025 | Viewed by 227 | Submission Open

Keywords: biodegradable (co)polymers; chemical functionalization; macromolecular synthesis; macromolecular bioconjugates; environmental and biomedical applications; targeted drug delivery; tissue engineering

(This special issue belongs to the Section Macromolecular Chemistry)

Displaying special issue 251-300 on page 6 of 22.

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