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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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Bioactive Compounds in Foods, Beverages, and By-Products and Their Functional Potential

edited by

Maria Beatriz Prior Pinto Oliveira

Carolina De Souza

Ederlan S. Ferreira

and

Alessio Scarafoni

submission deadline 28 Dec 2025 | 1 articles | Viewed by 907 | Submission Open

Keywords: bioactive compounds in foods; beverages; and/or food by-products; unconventional raw materials as a source of bioactive compounds; bioactive compounds in human health and diseases; bioactive compounds: focus on its mechanism of action; bioavailability of the bioactive compounds; studies (in silico; in vitro; vivo; and clinical) with a focus on bioactive potential; analytical techniques to identify bioactive compounds; trends and advances in bioactive compounds analysis

(This special issue belongs to the Section Food Chemistry)

Porphyrin-Based Compounds: Synthesis and Application, 2nd Edition

edited by

Carlos Monteiro

M. Amparo F. Faustino

and

Carlos Serpa

submission deadline 30 Dec 2025 | 7 articles | Viewed by 12164 | Submission Open

Keywords: synthesis of porphyrins and derivatives; functionalization/structural modification of porphyrinoids; structural and photophysical characterization; porphyrinic functional materials; biomedical applications optoelectronic applications; porphyrin– protein interactions

(This special issue belongs to the Section Organic Chemistry)

Nanomaterials for Catalytic Upcycling/Conversion of Plastics/Biomass

edited by Lei Huang, Xiang Wang and Zhili Li

submission deadline 30 Dec 2025 | 2 articles | Viewed by 5819 | Submission Open

Keywords: plastic waste; upcycling; conversion; biomass conversion; biomass upgrading; lignin depolymerization; nanocatalysis; thermal catalysis

(This special issue belongs to the Section Nanochemistry)

Opportunities and Challenges in Organic Optoelectronic Materials

edited by

Chien-Jung Huang

and

Mu-Chun Wang

submission deadline 30 Dec 2025 | 2 articles | Viewed by 3291 | Submission Open

Keywords: organic semiconductors; organic photonics; inorganic/organic hybrid materials; excitons; electroluminescence; photovoltaics; vacuum/solution process; energy transfer

(This special issue belongs to the Section Materials Chemistry)

Advanced Nanotherapeutics: Design, Synthesis and Applications—2nd Edition

edited by

Sandra Pinto

and

Vasco D. B. Bonifácio

submission deadline 30 Dec 2025 | 2 articles | Viewed by 3042 | Submission Open

Keywords: nanomedicine; nanodelivery systems; polymer therapeutics; polymer nanoparticles; anticancer nanomaterials; antimicrobial nanoparticles; theranostics

(This special issue belongs to the Section Nanochemistry)

Small-Molecule Targeted Drugs

edited by

Wen Zhang

and Annoor Awadasseid

submission deadline 30 Dec 2025 | 1 articles | Viewed by 1561 | Submission Open

Keywords: drug discovery; high-throughput screening; structure (ligand)-based drug design; PD-1/PD-L1 drug design; molecular docking; pharmacophore modeling; therapeutics; computational approaches

(This special issue belongs to the Section Medicinal Chemistry)

Essential Oils and Their Multifaceted Studies: From Extraction to Applications

edited by

Mozaniel Santana de Oliveira

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

Keywords: in silico; in vivo; in vitro; agriculture; food science; medicinal; pharmacological

(This special issue belongs to the Section Food Chemistry)

Exploring the Potential of Biodegradable and Biocompatible Natural Polymers

edited by

Meng He

and Dingfeng Xu

submission deadline 30 Dec 2025 | Viewed by 191 | Submission Open

Keywords: natural polymers; biopolymers; biocompatibility; material design; biomedical applications; packaging; derivatives; environmental impact

(This special issue belongs to the Section Applied Chemistry)

Heterocycles in Medicinal Chemistry III

edited by

Josef Jampilek

submission deadline 31 Dec 2025 | 12 articles | Viewed by 42726 | Submission Open

Keywords: drugs; heterocycles; pharmacophore; drug design; computer study; synthesis; analysis; natural compounds; carbohydrates; physicochemical properties; ADMET; biological screening; chemical biology; biological chemistry; biomaterials

(This special issue belongs to the Section Medicinal Chemistry)

Phytochemicals from Diet and Medicinal Plants: Chemical Diversity, Delivery Systems and Bioactivity

edited by

Bo Li

submission deadline 31 Dec 2025 | 6 articles | Viewed by 42304 | Submission Open

Keywords: phytochemicals; chemical structure; chemical modification; synthesis; delivery systems; bioactivities; metabolism

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

Bioactive Phenolic and Polyphenolic Compounds, 3rd Edition

edited by

Cristina Forzato

submission deadline 31 Dec 2025 | 14 articles | Viewed by 38284 | Submission Open

Keywords: food chemistry; natural products; antioxidants; polyphenols; chromatography; spectroscopy; mass spectrometry; extraction; biological activity; sensors

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

Advances in Density Functional Theory (DFT) Calculation

edited by

Aleksandr S. Kazachenko

and

Noureddine Issaoui

submission deadline 31 Dec 2025 | 13 articles | Viewed by 36214 | Submission Open

Keywords: DFT; theoretical and computational chemistry; new functional materials; calculations of new materials and catalysts; characterization of the catalytic materials; non-covalent interactions (NCI); biological activities; electronic proprieties; kinetics and catalysis; QTAIM

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

Research on Heterogeneous Catalysis—2nd Edition

edited by

Lin Huang

and

Yinghuai Zhu

submission deadline 31 Dec 2025 | 20 articles | Viewed by 33382 | Submission Open

Keywords: heterogeneous; catalysis; catalyst; surface; reaction

(This special issue belongs to the Section Applied Chemistry)

Natural Antioxidants in Functional Food

edited by

José Miguel Álvarez-Suárez

Montaña Cámara

and

Abishek Santhakumar

submission deadline 31 Dec 2025 | 7 articles | Viewed by 29126 | Submission Open

Keywords: natural antioxidants; bioactive compounds; functional foods; novel foods; exotic foods; health and nutrition claims

(This special issue belongs to the Section Food Chemistry)

Functional Molecules as Novel Cosmetic Ingredients

edited by Jing Wang and Zhong Liu

submission deadline 31 Dec 2025 | 9 articles | Viewed by 26530 | Submission Open

Keywords: synthetic molecules; plant extracts; natural compounds; biotech-derived molecules; natural-derived molecules; fermentation-derived ingredients; biological activity; cosmetics; encapsulation and delivery technologies of ingredients; skin-care; hair-care

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

Feature Papers in Food Chemistry—3rd Edition

edited by

Tristan Richard

and

Mirella Nardini

submission deadline 31 Dec 2025 | 10 articles | Viewed by 25643 | Submission Open

Keywords: food chemistry; functional food; ingredients; bioactivity; antioxidants; food safety and health; food processing

(This special issue belongs to the Section Food Chemistry)

Metal Complexes as Potential Antimicrobial and Antiproliferative Agents

edited by

Mihaela Badea

submission deadline 31 Dec 2025 | 7 articles | Viewed by 25422 | Submission Open

Keywords: metal complexes; antimicrobial activity; antiproliferative activity; cytotoxicity; biofilm

(This special issue belongs to the Section Inorganic Chemistry)

Applied Chemistry in Asia

edited by

Shaojun Yuan

submission deadline 31 Dec 2025 | 14 articles | Viewed by 20568 | 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)

Probing Pharmacological and Biological Performance of Synthetic and Natural Compounds—2nd Edition

edited by

Chia-che Chang

submission deadline 31 Dec 2025 | 6 articles | Viewed by 19655 | Submission Open

Keywords: natural and synthetic compounds; aging; cancer; cardiovascular diseases; metabolic syndromes; inflammation; oxidative stress; regulated cell death

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

Computational Insights into Protein Engineering and Molecular Design

edited by Jianpeng Ma and Gang Xu

submission deadline 31 Dec 2025 | 6 articles | Viewed by 18980 | Submission Open

Keywords: protein engineering; protein design; protein structure prediction; computational molecular docking; drug design; optimizing small molecules; molecular dynamic simulation

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

Current Development of Asymmetric Catalysis and Synthesis

edited by

Jiaxi Xu

submission deadline 31 Dec 2025 | 8 articles | Viewed by 18925 | 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)

Exclusive Contributions by the Editorial Board Members (EBMs) of the Organic Chemistry Section of Molecules

edited by

Maged Henary

submission deadline 31 Dec 2025 | 12 articles | Viewed by 18813 | Submission Open

Keywords: organic compounds; organic synthesis; organic reaction; click chemistry; organocatalysis

(This special issue belongs to the Section Organic Chemistry)

An Insight into Medicinal Chemistry of Anticancer Drugs

edited by Gabriela Figueroa-González and

Hernán Cortés

submission deadline 31 Dec 2025 | 2 articles | Viewed by 18604 | Submission Open

Keywords: natural products; anticancer; synthesis; drug resistance; multitargeted therapy

(This special issue belongs to the Section Medicinal Chemistry)

Drug Delivery Systems Based on Polysaccharides: Second Edition

edited by

Marcel Popa

and

Leonard Ionut Atanase

submission deadline 31 Dec 2025 | 4 articles | Viewed by 18137 | Submission Open

Keywords: polysaccharides; polysaccharide derivatives; hydrogels; micro- and nanoparticles (spheres and capsules); hybrid nanoparticles; functionalized nanoparticles for drug targeting; micelles based on amphiphilic polysaccharides; drug delivery

(This special issue belongs to the Section Macromolecular Chemistry)

Bioactive Compounds and Small Molecules with Neuroprotective and Anti-Inflammatory Functions

edited by

Chiara Porro

submission deadline 31 Dec 2025 | 6 articles | Viewed by 16886 | Submission Open

Keywords: bioactive foods; small molecules; neuroprotection; anti-inflammatory; inflammasome; neurodegeneration

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

Recent Advances in Computer-Aided Drug Design and Drug Discovery

edited by Jinping Lei and

John Zhang

submission deadline 31 Dec 2025 | 6 articles | Viewed by 15964 | 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)

Recent Trends of Functional Nanomaterials for Biomedical and Healthcare Applications (2nd Edition)

edited by

Sudeshna Chandra

and

Heinrich Lang

submission deadline 31 Dec 2025 | 6 articles | Viewed by 15466 | Submission Open

Keywords: nanomaterials; implants and wearable devices; drug delivery and therapeutic efficacy; biosensors and bioelectronics; biocompatible and toxicity; bio-imaging and diagnostics; healthcare devices; theranostic platforms

(This special issue belongs to the Section Inorganic Chemistry)

Heterocyclic Compounds: Synthesis, Application and Theoretical Study

edited by

Karolina Kula

submission deadline 31 Dec 2025 | 8 articles | Viewed by 14988 | Submission Open

Keywords: synthesis and transformation of heterocycles; structural chemistry; reaction mechanisms; stereochemistry; regiochemistry; quantum chemical computations; biological activity of heterocyclic compounds; green chemistry

(This special issue belongs to the Section Organic Chemistry)

Photochemistry in Asia

edited by

Jianzhang Zhao

submission deadline 31 Dec 2025 | 10 articles | Viewed by 14480 | Submission Open

Keywords: photochemistry; photophysics; photocatalysts; synthetic photochemistry; photoelectrochemistry; computational photochemistry; luminescent molecular sensors; nanomaterials; electron transfer; energy transfer

(This special issue belongs to the Section Photochemistry)

Synthesis of Bioactive Compounds, 3rd Edition

edited by

Brindusa Tiperciuc

submission deadline 31 Dec 2025 | 11 articles | Viewed by 14237 | Submission Open

Keywords: biological activity; nature-derived molecules; heterocyclic moieties; aromatic species; structural diversity; alkaloids; organic synthesis

(This special issue belongs to the Section Organic Chemistry)

Multifunctional Nanomaterials for Bioapplications, 2nd Edition

edited by

Libing Liu

submission deadline 31 Dec 2025 | 6 articles | Viewed by 13899 | Submission Open

Keywords: composite nano-materials; multifunctional nano-materials; imaging; biosensor; drug loading; antitumor; antibacterial; regeneration; PDT; PTT

(This special issue belongs to the Section Medicinal Chemistry)

Functional Nanomaterials for Biosensors and Biomedicine Application

edited by

Liqiang Luo

and Xiaoqiang Liu

submission deadline 31 Dec 2025 | 5 articles | Viewed by 13565 | Submission Open

Keywords: functional nanomaterials; biosensors; biomedicine; drug delivery; biotherapy

(This special issue belongs to the Section Applied Chemistry)

Cutting-Edge Progress in Natural Product-Derived Antimicrobial Drugs

edited by

Feng Lu

Weicheng Hu

and

Jin Hee Han

submission deadline 31 Dec 2025 | 3 articles | Viewed by 13188 | Submission Open

Keywords: natural products; structural elucidation; bio-activity guided isolation; pathogen; antimicrobial

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

Bioactive Compounds from Natural Sources: Discovery, Evaluation and Applications, 2nd Edition

edited by

Tao Liu

Clementina Manera

and

Francesca Gado

submission deadline 31 Dec 2025 | 6 articles | Viewed by 12222 | Submission Open

Keywords: bioactive compound; natural product; isolation; synthesis; structural elucidation; bioactivity evaluation

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

Porous Organic Materials: Design and Applications: Volume II

edited by

Yan’an Gao

and Qi Chen

submission deadline 31 Dec 2025 | 7 articles | Viewed by 11473 | Submission Open

Keywords: topology design; synthesis; structure— function correlation; adsorption and separation; catalysis; energy storage and conversion; mass transportation; biological application

(This special issue belongs to the Section Materials Chemistry)

Chromatography and Spectrometry in Food Safety and Pharmaceutical Analysis

edited by

Małgorzata Dołowy

Josef Jampilek

and

Katarzyna Bober-Majnusz

submission deadline 31 Dec 2025 | 4 articles | Viewed by 11385 | Submission Open

Keywords: pharmaceutical analysis; chromatography; HPLC; TLC; GC; food quality control; bioactive compounds; spectrometry; QSAR; QSPR

(This special issue belongs to the Section Analytical Chemistry)

Natural Products as New Antiviral/Antiparasitic/Antibacterial/Antimicrobial Treatment Options

edited by

Laura De Martino

and

Dejan S. Pljevljakušić

submission deadline 31 Dec 2025 | 5 articles | Viewed by 11050 | Submission Open

Keywords: natural products; antiviral compounds; antiparasitic agents; antibacterial properties; antimicrobial activity; drug-resistant pathogens; plant-derived compounds; microbial sources; terpenoids; alkaloids; phenols; flavonoids; antimicrobial peptides

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

Role of Natural Products in Inflammation

edited by

Katarína Bauerová

submission deadline 31 Dec 2025 | 6 articles | Viewed by 11038 | Submission Open

Keywords: inflammation; natural compounds; terrestrial plants; marine plants; NF-kB; hemoxygenase and cyclooxygenase pathways

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

Biological Activities of Traditional Medicinal Plants, 2nd Edition

edited by

Maria Fernanda Taviano

Rosaria Acquaviva

and

Giuseppe Antonio Malfa

submission deadline 31 Dec 2025 | 6 articles | Viewed by 10678 | Submission Open

Keywords: traditional medicinal plants; ethnobotany; bioactive compounds; extraction strategies; phytochemical profiling; biological activities; health applications; nutraceuticals

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

Exclusive Feature Papers in Synthetic Medicinal Chemistry

edited by

Michail Christodoulou

and

Constantinos Athanassopoulos

submission deadline 31 Dec 2025 | 4 articles | Viewed by 10382 | Submission Open

Keywords: antitumor activity; antibacterial activity; natural and synthetic compounds

(This special issue belongs to the Section Organic Chemistry)

Phytochemicals as Valuable Tools for Fighting Metabolic Disorders

edited by Anna Ramunno and

Francesca Aiello

submission deadline 31 Dec 2025 | 3 articles | Viewed by 10275 | Submission Open

Keywords: phytochemicals; metabolic disorders; obesity; diabetes; antioxidants; therapeutic applications

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

New Insight into Edible Oil: From Food Chemistry to Health Benefits

edited by

Magdalena Rudzińska

submission deadline 31 Dec 2025 | 4 articles | Viewed by 9977 | Submission Open

Keywords: edible oils; fats; structured lipids; bioactive compounds; quality; stability; degradation; contamination

(This special issue belongs to the Section Food Chemistry)

Phytochemical Profiling, Bioactivity, Biotechnology Studies and Practical Applications of Medicinal and Cosmetic Plants

edited by

Agnieszka Szopa

Magdalena Anna Malinowska

and

Ekaterina-Michaela Tomou

submission deadline 31 Dec 2025 | 6 articles | Viewed by 9644 | Submission Open

Keywords: plant metabolites; plant biotechnology; bioactive natural compounds; natural products metabolomics; pharmacological activity of natural compounds; cosmetic applications of natural compounds; isolation of natural compounds; essential oils; biological activity of natural compounds; in vitro approach; in vivo approach; clinical investigations; ethnopharmacological indications; ethnobotanical indications; technology of cosmetic formulations; skin permeability; irritating potential; agricultural practices

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

Analysis and Biological Evaluation of Bioactive Compounds from Natural Sources, 2nd Edition

edited by Luana Pulvirenti and Rosanna Avola

submission deadline 31 Dec 2025 | 7 articles | Viewed by 9467 | Submission Open

Keywords: natural products; natural product chemistry; polyphenols; vegetable extract profiling; herbal medicine; phytochemicals; biological applications of natural products; mechanism of action

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

Characterization and Instrumental Analysis of Aroma-Active Compounds in Fermented Food and Beverage, the Second Edition

edited by

Yanping L. Qian

submission deadline 31 Dec 2025 | 6 articles | Viewed by 9081 | Submission Open

Keywords: fermentation; fermented food production; fermented food flavor; aroma characterization; gas chromatography– mass spectrometry/olfactory (GC-MS/O); Sensorial properties; HS-SPME; stir bar and thin-film sorptive extraction

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

Renewable Energy, Fuels and Chemicals from Biomass, 2nd Edition

edited by

Zhuozhi Wang

and

Boxiong Shen

submission deadline 31 Dec 2025 | 5 articles | Viewed by 9005 | Submission Open

Keywords: biomass conversion technologies; renewable energy; biofuel synthesis; catalytic biomass transformation; bioethanol; biodiesel; green/sustainable chemistry; biotechnological applications

(This special issue belongs to the Section Applied Chemistry)

Essential Oils—Third Edition

edited by

Laura De Martino

submission deadline 31 Dec 2025 | 6 articles | Viewed by 8803 | Submission Open

Keywords: essential oils; volatile organic compounds (VOCs); chemical fingerprinting; isoprenoids; gas chromatography-mass spectrometry (GC-MS); nuclear magnetic resonance (NMR) spectroscopy; physiological functions of essential oils in plants; molecular mechanisms of essential oils; in vitro and in vivo bioactivities; antimicrobial agents; anti-infective properties; antioxidant potential; allelopathic interactions; biosynthetic pathways; extraction techniques

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

Developments in Conducting Polymers: Applications for Electrochemistry

edited by

Maria Manuela Silva

submission deadline 31 Dec 2025 | 3 articles | Viewed by 8615 | Submission Open

Keywords: conducting polymers; sensors; electrochemical applications; batteries

(This special issue belongs to the Section Macromolecular Chemistry)

Analytical Chemistry in Asia, 2nd Edition

edited by

Makoto Tsunoda

submission deadline 31 Dec 2025 | 5 articles | Viewed by 8216 | Submission Open

Keywords: analytical chemistry; Asia; HPLC; sample preparation; bioanalysis; mass spectrometry

(This special issue belongs to the Section Analytical Chemistry)

Functional Nanomaterials for Energy and Environmental Sustainability

edited by Dezhi Chen, Junfei Liang and

Wei Wei

submission deadline 31 Dec 2025 | 5 articles | Viewed by 7823 | Submission Open

Keywords: functional nanomaterials; resource recovery; secondary batteries; supercapacitors; water purification; carbon capture; VOC elimination

(This special issue belongs to the Section Applied Chemistry)

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