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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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Natural Bioactive Compounds from Traditional Asian Plants—Second Edition

edited by

Mikio Nishizawa

submission deadline 30 Nov 2025 | 1 articles | Viewed by 835 | Submission Open

Keywords: natural product; medicinal plants; traditional medicine; bioactive molecules; crude drugs

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

Physical–Chemical Interactions and Composition–Structure–Property Modifications During Food Processing

edited by

Emilia Janiszewska-Turak

Anna Gramza-Michałowska

and

Karolina Szulc

submission deadline 30 Nov 2025 | 1 articles | Viewed by 742 | Submission Open

Keywords: structure; food; thermal properties; chemical composition

(This special issue belongs to the Section Food Chemistry)

Purposeful Assembly and Versatile Applications of Advanced Crystalline Frameworks

edited by

Liming Fan

submission deadline 30 Nov 2025 | 1 articles | Viewed by 657 | Submission Open

Keywords: metal– organic frameworks; covalent organic frameworks; hydrogen-bonded organic frameworks; post-synthetic modification strategy; composite materials

(This special issue belongs to the Section Inorganic Chemistry)

Biopolymers for Drug Delivery Systems

edited by

Ildikó Bácskay

and Petra Arany

submission deadline 30 Nov 2025 | 1 articles | Viewed by 630 | Submission Open

Keywords: drug delivery systems; biopolymers; personalized medication; nanoparticle; hydrogel; 3D printing

(This special issue belongs to the Section Medicinal Chemistry)

A Themed Issue in Honor of the 20th Anniversary of the Mexican Academy of Organic Chemistry (AMQO)

edited by Ivan Romero-Estudillo,

Mario Orodnez

, Alicia Boto and

David Chávez-Flores

submission deadline 30 Nov 2025 | 1 articles | Viewed by 509 | Submission Open

Keywords: organic chemistry; chemistry process; chemistry; chemical science; science in Mexico

(This special issue belongs to the Section Organic Chemistry)

Bio-Based and Natural Compounds: A Sustainable Approach for an Environmental Transition

edited by

Marco Zannotti

and

Rita Giovannetti

submission deadline 30 Nov 2025 | 1 articles | Viewed by 445 | Submission Open

Keywords: bio-based materials; green materials; environmental application; natural compounds; characterization; sustainability

(This special issue belongs to the Section Green Chemistry)

30th Anniversary of Molecules—Recent Advances in Ultrasound Chemistry

edited by

and

submission deadline 30 Nov 2025 | Viewed by 403 | Submission Open

Keywords: ultrasound; hydrodynamic cavitation; sonochemistry; sonocrystallisation; sono processing; sono extraction; applications in chemical engineering

(This special issue belongs to the Section Ultrasound Chemistry)

Advanced Removal of Emerging Pollutants and Its Mechanism

edited by

Daniela Roxana Popovici

Cătălina Călin

and Dorin Bombos

submission deadline 30 Nov 2025 | Viewed by 347 | Submission Open

Keywords: emerging contaminants; adsorption interactions; microbial biodegradation; pollutant removal efficiency; innovative technologies

(This special issue belongs to the Section Green Chemistry)

Role of Computer Aided Drug Design in Drug Development, Second Edition

edited by

Murilo Lamim Bello

submission deadline 30 Nov 2025 | Viewed by 318 | Submission Open

Keywords: computer-aided drug design; molecular modeling and simulations; machine learning and artificial intelligence; drug synthesis pathway design; drug carriers design; drug crystal structures modeling

(This special issue belongs to the Section Medicinal Chemistry)

Innovative and Sustainable Enzymatic Strategies Towards Chiral Products

edited by Enikő Forró and

László Poppe

submission deadline 30 Nov 2025 | Viewed by 293 | Submission Open

Keywords: dynamic kinetic resolution; enzyme catalyzed transformation; green technology; kinetic resolution; pharmaceutically important enantiomers; sequential kinetic resolution; sustainable enzymatic strategy

(This special issue belongs to the Section Green Chemistry)

Cross-Coupling Strategies for the Synthesis of Functionalized Organic Compounds

edited by Xiaobo Pang and Han-jun Ai

submission deadline 30 Nov 2025 | Viewed by 280 | Submission Open

Keywords: cross-coupling; transition metal catalysis; palladium catalysis; copper catalysis; nickel catalysis; C– N bond formation; C– C bond formation; photoredox; electrochemistry; organic synthesis; functionalized molecules; catalytic mechanisms; green chemistry

(This special issue belongs to the Section Organic Chemistry)

Photo- and Electro-Catalysts for Carbon Neutrality

edited by Niantzu Suen and Jianhua Hou

submission deadline 30 Nov 2025 | Viewed by 276 | Submission Open

Keywords: photocatalyst; electrocatalyst; hydrogen evolution reaction; CO2 reduction; carbon neutrality; heterogeneous catalyst; renewable energy

(This special issue belongs to the Section Materials Chemistry)

Advanced Nanomaterials for Electrocatalysis

edited by

Flávio Colmati

submission deadline 30 Nov 2025 | Viewed by 268 | Submission Open

Keywords: water spitting; HER; OER; AOP; fuel cell; alcohol oxidation; energy conversion; electrocatalysis

(This special issue belongs to the Section Cross-Field Chemistry)

New Perspective on Polysaccharides: From Isolation to Biological Evaluation

edited by

Peng Lei

and Zhiqiang Xiong

submission deadline 30 Nov 2025 | Viewed by 256 | Submission Open

Keywords: extraction methodology; separation technology; bioactivities; biological evaluation; polysaccharides

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

Phytochemicals from Agricultural Production By-Products and Wastes and Their Re-Use

edited by

Ailton Cesar Lemes

Ivaldo Itabaiana Junior

and

Débora de Oliveira

submission deadline 30 Nov 2025 | Viewed by 225 | Submission Open

Keywords: phytochemical recovery; agricultural by-products; sustainable valorization; circular economy; bioactive compounds; biorefinery processes

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

Design, Synthesis and Performance Evaluation of Advanced Metal Catalysts

edited by Xinbao Li

submission deadline 30 Nov 2025 | Viewed by 220 | Submission Open

Keywords: metal catalysts; catalyst design; innovative synthesis; performance evaluation; catalytic mechanism

(This special issue belongs to the Section Materials Chemistry)

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

edited by Spyridon Petropoulos

submission deadline 30 Nov 2025 | Viewed by 220 | 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)

Anti-Inflammatory and Antimicrobial Compounds and Extracts from Plant Sources

edited by

Catherine C. Neto

and

Hang Ma

submission deadline 30 Nov 2025 | Viewed by 219 | Submission Open

Keywords: phytochemicals; anti-inflammatory; antimicrobial; plants; extracts; botanicals; metabolites; functional foods

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

Recent Advances in Charge-Transfer/Biomimetic Coordination Chemistry – Electrochemistry, Photochemistry, Catalysis, Biological Application and Theory

edited by

Frantisek Hartl

and Martin Pižl

submission deadline 30 Nov 2025 | Viewed by 203 | Submission Open

Keywords: electrochemistry; photochemistry; theoretical calculations; catalysis; biological application; synthesis

(This special issue belongs to the Section Inorganic Chemistry)

Photo- and Electro-Chemical Synthesis and Their Combined Processes

edited by

Carlos A. Martínez-Huitle

submission deadline 30 Nov 2025 | Viewed by 190 | Submission Open

Keywords: photoelectrochemical; electrochemical; synthesis; hydrogen; valuable compounds; energy production and conversion; CO2; fuels

(This special issue belongs to the Section Electrochemistry)

Chemical Research on Photosensitive Materials, 2nd Edition

edited by Shengjie Wang

submission deadline 30 Nov 2025 | Viewed by 183 | Submission Open

Keywords: photosensitive materials; photochromic materials; photoluminescence materials; photothermal materials; photovoltaic materials; photocatalysts

(This special issue belongs to the Section Materials Chemistry)

Antitumor Bioactive Compounds: Synthesis, Extraction and Evaluation

edited by

Fatima Cerqueira

and

Rui Medeiros

submission deadline 30 Nov 2025 | Viewed by 169 | Submission Open

Keywords: antitumor; synthetic compounds; natural compounds; mechanism of action

(This special issue belongs to the Section Medicinal Chemistry)

Modern Sample Preparation Approaches for Separation Science, 2nd Edition

edited by

Nuno Neng

submission deadline 30 Nov 2025 | Viewed by 159 | Submission Open

Keywords: sample preparation; enrichment techniques; sorption-based methods; virtual sample preparation; microextraction techniques; new analytical strategies; separation techniques

(This special issue belongs to the Section Analytical Chemistry)

Organometallic Photochemistry: A Commemorative Special Issue Honoring Professor Alistair Lees

edited by

Shih-Sheng Sun

and

Gebremariam Wubie

submission deadline 30 Nov 2025 | Viewed by 159 | Submission Open

Keywords: photochemistry and photophysics; supramolecular photochemistry; excited state processes; photocatalysis; sensors and probes; photofunctional materials

(This special issue belongs to the Section Cross-Field Chemistry)

Computational Approaches: Drug Discovery and Design in Medicinal Chemistry and Bioinformatics, 4th Edition

edited by

Marco Tutone

Anna Maria Almerico

and

Giulia Culletta

submission deadline 30 Nov 2025 | Viewed by 155 | Submission Open

Keywords: QSAR and 3D-QSAR; unbiased and biased molecular dynamics; pharmacophore modeling; reverse modeling; ab initio calculations; protein– protein interactions; free energy profiling; modeling of nucleic acids (mRNA; rRNA; tRNA); molecular docking; virtual screening; multitarget approaches; ADMET prediction; similarity analysis; computational approaches applied to natural compounds and nutraceuticals

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

Bioinorganic Chemistry of Metal Ions

edited by

Ana D. Popović Bijelić

submission deadline 30 Nov 2025 | Viewed by 155 | Submission Open

Keywords: metalloproteins; metalloenzymes; metal clusters; metal– organic frameworks; oxygen-evolving Mn4CaO5 cluster; drug targets; metal-associated pathologies

(This special issue belongs to the Section Inorganic Chemistry)

Development and Applications of Single-Atom Catalysts

edited by

Mingjun Xiao

and Jin Xie

submission deadline 30 Nov 2025 | Viewed by 147 | Submission Open

Keywords: single-atom catalysts; catalytic mechanisms; electrocatalysis; photocatalysis; biocatalysis; green catalysis; nanocatalysis; catalytic reactions; catalyst design and synthesis; selectivity and activity; energy conversion; environmental catalysis

(This special issue belongs to the Section Organic Chemistry)

Recent Developments in Chromatographic Applications in Medicine

edited by Anna Tsantili-Kakoulidou and Fotios Tsopelas

submission deadline 30 Nov 2025 | Viewed by 145 | Submission Open

Keywords: chromatography; drug development; quality control; quantitative structure– retention relationships (QSRRs); quantitative retention– property relationships (QRPRs); chemometrics; adsorption– distribution– metabolism– excretion– toxicity (ADMET properties)

(This special issue belongs to the Section Analytical Chemistry)

Advances in Molecular Electric, Magnetic and Optical Properties

edited by

Marcos Augusto de Lima Nobre

submission deadline 30 Nov 2025 | Viewed by 132 | Submission Open

Keywords: optical properties; magnetic properties; electrical and dielectrical properties; molecular interactions; spectroscopic characterization; molecular vibrations; complex molecules

(This special issue belongs to the Section Molecular Structure)

Innovative Materials for Wastewater Treatment Applications

edited by

Anastasia D. Pournara

Manolis Manos

and

Dimosthenis Giokas

submission deadline 30 Nov 2025 | Viewed by 127 | Submission Open

Keywords: wastewater treatment; heavy metal removal; adsorption and ion exchange; metal– organic frameworks (MOFs); metal sulfide sorbents; nanomaterials; functionalized composites; emerging pollutants

(This special issue belongs to the Section Materials Chemistry)

Progress in Nanomaterials for Pollutant Removal

edited by

Sriram Ganesan

submission deadline 30 Nov 2025 | Viewed by 120 | Submission Open

Keywords: nanomaterials; high surface area; surface modification; high removal efficiency; emerging contaminants; single and/or binary mixture; adsorption; degradation

Chemical and Physical Interactions Between Food and Packaging: Safety, Stability, and Quality

edited by

Agnieszka Ciurzyńska

and

Monika Janowicz

submission deadline 30 Nov 2025 | Viewed by 100 | Submission Open

Keywords: packaging; coating; physical properites; chemical properties; food quality; food safety

(This special issue belongs to the Section Food Chemistry)

Nanotechnology in the Development of Battery Materials

edited by

Tao Wang

, Xiaoli Fan and Xianguang Meng

submission deadline 30 Nov 2025 | Viewed by 95 | Submission Open

Keywords: nanotechnology; batteries; Li/Na/K/Ca/Mg/Al battery; fuel cell; metal-air battery; solar cell; solid-state battery

(This special issue belongs to the Section Nanochemistry)

DYRK Protein Kinases: Function and Inhibition

edited by

Isao Kii

submission deadline 30 Nov 2025 | Viewed by 88 | Submission Open

Keywords: DYRK1A; DYRK1B; DYRK2; DYRK3; DYRK4; Down syndrome; metabolic syndrome; cancer; cilia

(This special issue belongs to the Section Chemical Biology)

From Biomass to High-Value Products: Processes and Applications

edited by

Sung Phil Mun

submission deadline 30 Nov 2025 | Viewed by 85 | Submission Open

Keywords: biomass valorization; biorefineries; green chemistry; bio-based products; catalysis; thermochemical conversion; sustainable materials

(This special issue belongs to the Section Applied Chemistry)

Advances in Nonlinear Optical Molecular Materials

edited by Abdelkrim El-Ghayoury

submission deadline 30 Nov 2025 | Viewed by 83 | Submission Open

Keywords: nonlinear optics; organic materials; hybrid composites; optoelectronics; chromophores; polymer composites; electro-optic effects; molecular engineering; structure– property relationships

(This special issue belongs to the Section Materials Chemistry)

Molecular Recognition for the Detection of Food Contaminants

edited by Wenlei Zhai and Zhiyong Yan

submission deadline 30 Nov 2025 | Viewed by 69 | Submission Open

Keywords: food contaminants; molecular recognition; antibodies and aptamers; molecular probe and molecularly imprinted polymers; pesticides and veterinary drugs; mycotoxins; illegal additives; heavy metal ions and organic pollutants

(This special issue belongs to the Section Analytical Chemistry)

Applications of Bioactive Ingredients in Grape By-products

edited by

Tzonka Ivanova Godjevargova

and Yavor Lukanov Ivanov

submission deadline 30 Nov 2025 | Viewed by 67 | Submission Open

Keywords: bioactive compounds; grape seeds; skins; and pomace; biological activity; application; medicine; cosmetics; pharmacy; food industry

(This special issue belongs to the Section Food Chemistry)

Biopolymer-Based Materials: Preparation, Properties and Applications

edited by

Gabriela Dudek

submission deadline 30 Nov 2025 | Viewed by 67 | Submission Open

Keywords: biopolymer; biopolymer based; material; preparation; processing; characterization; modification; physicochemical; mechanical; application; packaging; biomedical engineering; agriculture; environmental remediation

(This special issue belongs to the Section Green Chemistry)

Physicochemical Research on Material Surfaces, 2nd Edition

edited by

Guiyong Xiao

submission deadline 30 Nov 2025 | Viewed by 55 | Submission Open

Keywords: coating; surface modification; micro/nano structure; chemical functionalization; biomaterials; bioactivity

(This special issue belongs to the Section Physical Chemistry)

Synthesis and Characterization of Flame-Retardant Materials

edited by Shuilai Qiu

submission deadline 30 Nov 2025 | Viewed by 54 | Submission Open

Keywords: polymer; flame retardants; organic; inorganic; nanocomposite; enhancement; mechanism

(This special issue belongs to the Section Materials Chemistry)

Insights into the Development of Molecular Simulations in Chemical Physics

edited by

Tomaž Urbić

submission deadline 30 Nov 2025 | Viewed by 47 | Submission Open

Keywords: molecular simulation; hydrogen bonds; integral equation theory; phase diagrams; Monte Carlo and molecular dynamics; lattice Boltzmann method

(This special issue belongs to the Section Physical Chemistry)

Photoelectrochemical Properties of Nanostructured Thin Films

edited by

Sadaf Bashir Khan

, Zheng Xie and Xiaofeng Zhao

submission deadline 30 Nov 2025 | Viewed by 41 | Submission Open

Keywords: photoelectrochemical water splitting; CO2 reduction; photocatalysis; surface engineering; co-catalyst integration; sustainable energy conversion; thin-film heterojunctions; advanced functional nanomaterials

(This special issue belongs to the Section Photochemistry)

Metal and Metal Oxide Nanocomposites: From Synthesis to Applications in Biomedical & Environmental Technologies

edited by

Marija B. Radoičić

and Darka Markovic

submission deadline 1 Dec 2025 | Viewed by 74 | Submission Open

Keywords: metal nanocomposites; metal oxide nanocomposites; nanomaterials synthesis; biomedical applications; environmental remediation; photocatalysis; antimicrobial activity; sustainable nanotechnology

(This special issue belongs to the Section Materials Chemistry)

Advances in Sustainable Solvents for Greener Chemical Processes

edited by

José Luis Todolí Torró

and

Gabriela Guillena

submission deadline 12 Dec 2025 | Viewed by 85 | Submission Open

Keywords: sustainable solvents; green chemistry; alternative solvents; process integration; environmental impact

(This special issue belongs to the Section Green Chemistry)

Nano-Functional Materials for Sensor Applications—2nd Edition

edited by

Li Fu

and Aiwu Wang

submission deadline 15 Dec 2025 | 5 articles | Viewed by 20176 | Submission Open

Keywords: nano-functional materials; sensor applications; nanotechnology; fabrication techniques; sensing platforms; environmental monitoring; healthcare

(This special issue belongs to the Section Nanochemistry)

Recent Advances in Development of Small Molecules to Fight Cancer—2nd Edition

edited by

Giulia Bononi

and

Carlotta Granchi

submission deadline 15 Dec 2025 | 8 articles | Viewed by 13179 | Submission Open

Keywords: medicinal chemistry; drug discovery; anti-cancer drugs; natural products; synthetic compounds; synthesis; biological evaluation; cancer treatment

(This special issue belongs to the Section Medicinal Chemistry)

Heterocycles: Synthesis, Biological Activity, Pharmacokinetic Profiles, and Mechanism of Actions

edited by Guang Huang,

Lucjan Strekowski

and