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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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Modern Sample Preparation Approaches for Separation Science, 2nd Edition

edited by

Nuno Neng

submission deadline 30 Jun 2026 | Viewed by 223 | 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)

New Insights into Porous Carbon Materials for a Sustainable Future

edited by

Dipendu Saha

submission deadline 30 Jun 2026 | Viewed by 219 | Submission Open

Keywords: porous carbon materials; biomass-derived carbon; waste-to-carbon; energy storage; carbon capture; supercapacitors; green synthesis; functionalized carbon; environmental applications

Terpenes, Steroids and Their Derivatives, 3rd Edition

edited by

Pavel B. Drasar

submission deadline 30 Jun 2026 | Viewed by 218 | Submission Open

Keywords: terpene and steroid chemistry; biochemistry; repurposing; and practical utilization; terpene and steroid derivative synthesis; isolation and analysis of terpenes and steroids; terpene and steroid medicinal; as well as cosmetic; utilization; fluorescent labelling; bio-imaging

Advances in Solid-State Culture for Obtaining Bioactive Molecules

edited by

Jose Juan Buenrostro Figueroa

and

Fernando Méndez-González

submission deadline 30 Jun 2026 | Viewed by 215 | Submission Open

Keywords: solid-state culture; bioactive molecules; bioactive compounds characterization; biomanufacturing process design; bioprocess optimization

Advances in Computer-Aided Drug Design and Synthesis

edited by

Jorddy N. Cruz

submission deadline 30 Jun 2026 | Viewed by 191 | Submission Open

Keywords: natural products; extraction; pharmacological potential; biological activities

Novel Flame Retardant Materials

edited by

Qing-Hong Kong

submission deadline 30 Jun 2026 | Viewed by 171 | Submission Open

Keywords: novel flame retardants; flame-retardant polymers; bio-based flame retardants; flame-retardant coatings; environmentally friendly flame-retardant textiles; flame-retardant nanocomposites; flame retardant mechanism research

(This special issue belongs to the Section Materials Chemistry)

Bioavailability of Bioactive Food Compounds

edited by

Sylwia Mildner-Szkudlarz

and

Maria Barbara Różańska

submission deadline 30 Jun 2026 | Viewed by 164 | 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)

Nicotinamide Adenine Dinucleotide (NAD) Metabolism and Related Drug Compounds (Second Edition)

edited by

Giuseppe Orsomando

and

Riccardo Petrelli

submission deadline 30 Jun 2026 | Viewed by 160 | Submission Open

Keywords: NAD metabolism; NAD enzymology; NAD biosynthesis; NAD degradation; pyridine drugs; niacin; vitamin B3; drug discovery; NAD-based therapeutics

(This special issue belongs to the Section Chemical Biology)

Design of Chemically Recyclable Polymers in Sustainable Chemistry: A Minimalist Perspective

edited by Francesco Stellacci, Youwei Ma and Ping Yu

submission deadline 30 Jun 2026 | Viewed by 148 | Submission Open

Keywords: chemically recyclable polymers; sustainable polymers; biomass-based polymers; dynamic (covalent) bonds; minimalist sustainable design

(This special issue belongs to the Section Green Chemistry)

Nanotechnology in the Development of Battery Materials

edited by

Tao Wang

, Xiaoli Fan and Xianguang Meng

submission deadline 30 Jun 2026 | Viewed by 147 | 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)

Synthesis and Characterization of Hybrid Biomaterials for Life Sciences

edited by

Michelina Catauro

Antonio D’Angelo

and

Marika Fiorentino

submission deadline 30 Jun 2026 | Viewed by 144 | Submission Open

Keywords: hybrid material; biomaterials; drug release; antimicrobial test; chemical characterization; natural polymers; bioactivity assessment; bioactivity

(This special issue belongs to the Section Materials Chemistry)

Research and Application of Plant Sourced Polysaccharides—3rd Edition

edited by

Xiaolong Ji

submission deadline 30 Jun 2026 | Viewed by 141 | Submission Open

Keywords: polysaccharide; characterization; structure; physiochemical properties; functional activity

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

Nanocarriers for Diagnostics, Imaging and Drug Delivery

edited by Jie Pan and Yonghui Liu

submission deadline 30 Jun 2026 | Viewed by 122 | Submission Open

Keywords: nanocarriers; diagnostics; imaging; drug delivery; targeted therapy

(This special issue belongs to the Section Nanochemistry)

Innovative Analytical Approaches for the Isolation and Characterization of Drugs, Metabolites and Natural Bioactive Compounds

edited by

Evroula Hapeshi

and

Magda Psichoudaki

submission deadline 30 Jun 2026 | 1 articles | Viewed by 122 | Submission Open

Keywords: analytical chemistry; chromatography; extraction; green chemistry; bioactive compounds; drugs; metabolites

(This special issue belongs to the Section Analytical Chemistry)

Perovskite Materials for Application in Sustainable Energy Technologies

edited by Ndzondelelo Bingwa

submission deadline 30 Jun 2026 | Viewed by 120 | Submission Open

Keywords: perovskites; renewable energy; photocatalysis; biofuels; hydrogen; metal oxides; heterogeneous catalysis

(This special issue belongs to the Section Materials Chemistry)

Analysis and Application of Bioactive Compounds in Functional Foods

edited by

Adele Papetti

submission deadline 30 Jun 2026 | Viewed by 107 | Submission Open

Keywords: nutritional bioactive compounds; non-nutritional bioactive compounds; functional foods development; food supplement; green extraction approach; new analytical methods; bioaccessibility; bioavailability

(This special issue belongs to the Section Food Chemistry)

Functional Foods: Bioactive Compounds, Antioxidants and Anti-Inflammatory Activities, 2nd Edition

edited by

Mirjana B. Pešić

Bojana Vidović

and

Danijel D. Milinčić

submission deadline 30 Jun 2026 | Viewed by 102 | Submission Open

Keywords: functional foods; bioactive compounds; antioxidants; anti-inflammatory; nutraceuticals; isolation of bioactives; interactions of bioactives; food matrix; bioaccessibility; bioavailability

(This special issue belongs to the Section Food Chemistry)

Advances in Molecular Targets and Signaling Pathways for Drug Discovery

edited by

Annette Kaiser

submission deadline 30 Jun 2026 | Viewed by 99 | Submission Open

Keywords: medicinal chemistry; novel chemical scaffolds against molecular targets; new chemical ligands of receptors; chemical compounds in drug delivery

(This special issue belongs to the Section Medicinal Chemistry)

Molecular Docking, Molecular Dynamics and Antiparasitic Evaluations of Natural Products

edited by

Emmanuel Silva Marinho

and Márcia Machado Marinho

submission deadline 30 Jun 2026 | Viewed by 98 | Submission Open

Keywords: natural products; molecular docking; molecular dynamics; antiprotozoal; virtual screening; drug discovery

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

Chemical Composition, Antiradical Potential and Sensory Qualities of Lesser-Known Fruits

edited by

Piotr Latocha

Barbara Łata

and

Eliza Kostyra

submission deadline 30 Jun 2026 | Viewed by 94 | Submission Open

Keywords: chemical composition; lesser-known fruits; antiradical potential; sensory and instrumental analysis; health-promoting activity

(This special issue belongs to the Section Food Chemistry)

Plant Natural Products: From Classical to (Bio)Technological and AI Research

edited by

Jennifer Munkert

and

Thanet Pitakbut

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

Keywords: extraction and bioassay-guided isolation; bioactivities (communicable diseases like infections and non-communicable diseases like cancer; hyperglycemia; hypertension; diabetes; and hyperpigmentation); plant biosynthetic enzymes; green extraction technology; plant metabolomics and proteomics; molecular simulation (molecular docking and molecular dynamics); chemoinformatics (SAR and QSAR); AI (machine learning and deep learning)

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

Fluorescent Molecular Tools for Neuroscience Research

edited by Sheng Xie

submission deadline 30 Jun 2026 | Viewed by 87 | Submission Open

Keywords: histochemical method; fluorescent probes; brain-wide 3D imaging; neuropathology; immunofluorescence labeling; transgenic labeling; small-fluorophore labeling; metallophilic labeling; virus-based labeling

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

Rational Design, Synthesis, and Evaluation of Small-Molecule Anticancer Agents

edited by

Srinivasa Reddy Telukutla

and Ganga Reddy Velma

submission deadline 30 Jun 2026 | Viewed by 83 | Submission Open

Keywords: drug design; medicinal chemistry; organic synthesis; total synthesis; multi-drug resistance; biological activity; anti-cancer; heterocyclic compounds; cytotoxicity; structure– activity relationship; molecular modeling

(This special issue belongs to the Section Medicinal Chemistry)

Design, Synthesis, and Photochemical Studies of Functional Dyes

edited by Liang Han

submission deadline 30 Jun 2026 | Viewed by 82 | Submission Open

Keywords: synthesis of functional dyes; photochemistry of dyes; organic dyes; functional organic dyes; photo-inducing materials; organic photoelectric materials

(This special issue belongs to the Section Photochemistry)

The Electrochemical Oxidation of Small Organic Molecules

edited by

Jelena D. Lović

and Sanja Stevanovic

submission deadline 30 Jun 2026 | Viewed by 78 | Submission Open

Keywords: heterogeneous electrocatalysis; organic molecules; surface electrochemistry; nanomaterials; material characterization

(This special issue belongs to the Section Electrochemistry)

Advances in Supramolecular Systems for Biomolecular Recognition

edited by Liping Cao and

Evgeny Kataev

submission deadline 30 Jun 2026 | Viewed by 75 | Submission Open

Keywords: supramolecular systems; biomolecular recognition; host-guest interactions; molecular sensors; drug delivery; molecular scaffolds; biomolecular diagnostics; therapeutic applications

(This special issue belongs to the Section Molecular Structure)

Topological Polymers for Advanced Materials

edited by

Afang Zhang

Wen Li

and Jiatao Yan

submission deadline 30 Jun 2026 | Viewed by 74 | Submission Open

Keywords: dendritic macromolecules; molecular brushes; polymer brushes; comb-like polymers; star polymers; graft polymers; polyrotaxanes; 2D polymers

(This special issue belongs to the Section Materials Chemistry)

Advances in Plant-Based Materials

edited by

Beata Polak

submission deadline 30 Jun 2026 | Viewed by 70 | Submission Open

Keywords: isolation; investigation; plant compounds; bioactive activity; extraction techniques; chromatographic techniques; electromigrational techniques

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

Drug Resistance and Antimicrobial Activities of Natural Products

edited by

Krzysztof Skowron

and

Katarzyna Grudlewska-Buda

submission deadline 30 Jun 2026 | Viewed by 67 | Submission Open

Keywords: natural products; antimicrobial resistance; antibiofilm activity; synergy; drug discovery

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

Advances in Research on Natural Compounds for the Treatment of Depressive Disorders

edited by

Damião Pergentino de Sousa

submission deadline 30 Jun 2026 | Viewed by 65 | Submission Open

Keywords: volatile essential oils; medicinal plants; alkaloids; flavonoids; phenols; metabolites; terpenes; antidepressants

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

New Achievements and Challenges in Food Chemistry, 2nd Edition

edited by

Jie Chen

and Qiuming Chen

submission deadline 30 Jun 2026 | Viewed by 64 | Submission Open

Keywords: food processing innovations; alternative proteins; bioactive compounds; food safety; food storage; flavor chemistry; food enzyme design; AI-assisted technologies; novel analytical methods

(This special issue belongs to the Section Food Chemistry)

Progress in Green Analytical Methods for the Detection of Trace Substances in Complex Matrices

edited by

Federica Bianchi

and

Nicolò Riboni

submission deadline 30 Jun 2026 | Viewed by 60 | Submission Open

Keywords: green analytical chemistry; greenness evaluation metrics; integrated analytical platforms; miniaturized sample preparation; green materials for sample pre-treatment; on-line and in-line sampling; automatization

(This special issue belongs to the Section Analytical Chemistry)

Photoactivated Molecules for Applications in Photodynamic and Photothermal Therapy

edited by

Samuel L. Oliveira

Anderson R. L. Caires

and

Cynthia S.A. Caires

submission deadline 30 Jun 2026 | Viewed by 59 | Submission Open

Keywords: photodynamic therapy (PDT); photothermal therapy (PTT); photoactivated molecules; photosensitizers; photothermal agents; light-triggered drug release; nanomaterials for phototherapy; photochemistry in medicine; photoinactivation of microorganisms; targeted cancer therapy; photophysical properties

(This special issue belongs to the Section Photochemistry)

Carbohydrate-Based Drug Delivery Systems: Chemistry, Design, and Therapeutic Potential

edited by

Georgia N. Valsami

Natassa Pippa

and Paraskevi Papakyriakopoulou

submission deadline 30 Jun 2026 | Viewed by 59 | Submission Open

Keywords: carbohydrate-based drug delivery systems; polysaccharides; cyclodextrins; drug loading and release; routes of administration; in vitro– in vivo evaluation; PK/PD studies

(This special issue belongs to the Section Macromolecular Chemistry)

Natural Product Leads for Managing Metabolic Diseases

edited by

Solomon Habtemariam

submission deadline 30 Jun 2026 | Viewed by 55 | Submission Open

Keywords: diabetes; metabolic syndrome; metabolic diseases; natural products; mechanisms; drug discovery

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

Extraction and Analysis of New Bioactive Compounds Derived from Natural Products, 3rd Edition

edited by

Irinel Adriana Badea

and

Rodica Olar

submission deadline 30 Jun 2026 | Viewed by 54 | Submission Open

Keywords: phytochemicals; natural products; traditional medicine; liquid– liquid extraction; hydro distillation and steam distillation; solid-phase extraction; Soxhlet extraction; pressurized liquid extraction; supercritical fluid extraction; ultrasound-assisted extraction; microwave-assisted extraction; enzyme-assisted extraction; pulsed electric field extraction; HPLC; HPLC-MS; GC-MS; NMR; IR; in vitro assay; in vivo assay; antioxidant; anti-inflammatory; antimicrobial; antitumoral activity

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

Biologically Active Nitrogen-Containing Heterocyclic Compounds

edited by Monika Wujec and Sara Janowska

submission deadline 30 Jun 2026 | Viewed by 53 | Submission Open

Keywords: nitrogen-containing heterocyclic compounds; biological activity; drug design; molecular docking; synthesis; structure– activity relationship (SAR); medicinal chemistry; bioactive molecule

(This special issue belongs to the Section Medicinal Chemistry)

Deep Eutectic Solvents: Properties, Applications and Perspectives

edited by

Ana Rita C. Duarte

and

Tiancheng Mu

submission deadline 30 Jun 2026 | Viewed by 52 | Submission Open

Keywords: green chemistry; deep eutectic systems; physico-chemical properties; thermodynamic modelling; application development; extraction; biocatalysis; CO2 capture; electrochemistry

(This special issue belongs to the Section Green Chemistry)

Preparation, Characterization and Application of Activated Carbons

edited by

Karolina Kiełbasa

and

Joanna Sreńscek-Nazzal

submission deadline 30 Jun 2026 | Viewed by 51 | Submission Open

Keywords: activated carbons; carbon materials; adsorption; absorption; adsorbents; porous materials; biomass-derived porous materials; catalysts; modeling

(This special issue belongs to the Section Materials Chemistry)

Natural Products and Microbiology in Human Health, 2nd Edition

edited by

Ian Edwin Cock

submission deadline 30 Jun 2026 | Viewed by 51 | Submission Open

Keywords: traditional medicine; antibiotics; antibiotic natural products; probiotics; novel antimicrobial therapies; microbial toxins; phytochemicals; antibiotic-resistant bacteria; drug potentiation

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

Ionic Liquids and Deep Eutectic Solvents: From Synthesis to Emerging Applications

edited by Marina Cvjetko Bubalo and

Pedro Lozano

submission deadline 30 Jun 2026 | Viewed by 51 | Submission Open

Keywords: microwave-assisted organic synthesis; biotransformation; green chemistry; ionic liquids; antioxidant activity; phenolic compounds; reactor design; cytotoxicity; environmental engineering; green technology

(This special issue belongs to the Section Green Chemistry)

MOF-Based Catalysts for CO₂ Capture and Conversion

edited by Ning Liu and

Wenyuan Huang

submission deadline 30 Jun 2026 | Viewed by 50 | Submission Open

Keywords: metal– organic frameworks (MOFs); CO2 capture and conversion; heterogeneous catalysis; sustainable catalysis; porous materials; green chemistry; structure– activity relationship; carbon utilization

(This special issue belongs to the Section Materials Chemistry)

Organic Molecules: Molecular Structure, Photochemical Properties, and Computational Studies

edited by Jun Gao and

Shmuel Zilberg

submission deadline 30 Jun 2026 | Viewed by 40 | Submission Open

Keywords: organic photochemistry; excited-state dynamics; photoredox catalysis; singlet fission; energy and electron transfer; computational photochemistry; quantum chemical calculations; structure– property relationships; photofunctional materials

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

Elemental Analysis and Determination for Food and Environmental Samples

edited by Kelly das Graças Fernandes Dantas and

João B. Pereira-Júnior

submission deadline 30 Jun 2026 | Viewed by 40 | Submission Open

Keywords: spectroanalytical techniques; mineral composition; sample preparation; essential elements; toxic elements; food safety; nutritional analysis; environmental monitoring

(This special issue belongs to the Section Analytical Chemistry)

Pharmacological Evaluation and Phytochemical Analysis of Natural Products, 2nd Edition

edited by

Sergio Faloni de Andrade

submission deadline 30 Jun 2026 | Viewed by 35 | Submission Open

Keywords: natural products; phytochemistry; pharmacological evaluation; secondary metabolites; phytochemical analysis

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

Computational Drug Design

edited by Hajime Hirao

submission deadline 30 Jun 2026 | Viewed by 34 | Submission Open

Keywords: AI-based drug design; molecular docking; molecular dynamics simulations; QM/MM calculations; pharmacophore modeling; cheminformatics; ADMET prediction

(This special issue belongs to the Section Medicinal Chemistry)

Molecular Simulations of Energy Materials, 2nd Edition

edited by

Viorel Chihaia

and

Godehard Sutmann

submission deadline 30 Jun 2026 | Viewed by 32 | Submission Open

Keywords: energy materials; molecular simulation; molecular dynamics; Monte Carlo simulations; quantum computation; electronic structure; intra- and intermolecular forces

(This special issue belongs to the Section Physical Chemistry)

Targeted Therapies: Design, Synthesis, and Biological Evaluation

edited by

Dimitra Hadjipavlou-Litina

, Amit Nathubhai and

Stephanie Myers

submission deadline 30 Jun 2026 | Viewed by 32 | Submission Open

Keywords: rational and/or structure-based design; organic synthesis; structure– activity relationships; lead optimization; biochemical analysis (assays); DMPK; targeted therapies— inhibitors against known target; prodrugs; receptors as targets

(This special issue belongs to the Section Medicinal Chemistry)

Design and Development of Antibacterial Molecules

edited by