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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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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 191

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 177 | 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 28440 | 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 17078 | 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

Xin Li

submission deadline 15 Dec 2025 | 2 articles | Viewed by 4245 | Submission Open

Keywords: heterocycles; privileged scaffold; inhibitors; metal complexes; biological activity; SAR; ADMET; drug design and discovery

(This special issue belongs to the Section Medicinal Chemistry)

Synthesis, Characterization and Biological Evaluation of Metal Complexes

edited by

Jindra Valentová

Ladislav Habala

and

Jan Moncol

submission deadline 15 Dec 2025 | 2 articles | Viewed by 2581 | Submission Open

Keywords: metal complexes; biological activity; anticancer; bioinorganic; anti-inflammatory; antimicrobial; Alzheimer's disease

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

Computational Studies and Drug Design

edited by

Elena Cichero

submission deadline 15 Dec 2025 | 1 articles | Viewed by 643 | Submission Open

Keywords: virtual screening; repositioning; multi-target compounds; molecular docking; pharmacophore modeling; ADMET

(This special issue belongs to the Section Medicinal Chemistry)

Nanomaterials: Design and Application in Photodegradation

edited by

Luciano Costa Almeida

submission deadline 15 Dec 2025 | Viewed by 171 | Submission Open

Keywords: heterostructures; photodegradation; semiconductor– semiconductor interface; water remediation; wastewater treatment

Nanocomposites in Electrochemical Analysis

edited by

Matías D. Regiart

and

Walter Ricardo Brito

submission deadline 15 Dec 2025 | Viewed by 152 | Submission Open

Keywords: electrochemical; nanotechnology; sensors; microfluidics; nanocomposites; nanomaterials; biosensors

(This special issue belongs to the Section Nanochemistry)

Recent Advances in Graphene-Based Materials

edited by

Raffaello Papadakis

and

Grazia Giuseppina Politano

submission deadline 16 Dec 2025 | Viewed by 223 | Submission Open

Keywords: graphene; graphene oxide; reduced graphene oxide; 2D; energy storage; catalysis; optoelectronics

(This special issue belongs to the Section Materials Chemistry)

New Development in Fermented Products—Third Edition

edited by

Alessia Fazio

and

Chiara La Torre

submission deadline 20 Dec 2025 | 3 articles | Viewed by 6294 | Submission Open

Keywords: application of microorganisms to the production of fermented food; traditional and innovative fermentation technologies; natural health benefits of fermented foods; homemade and industrial fermented products; identification and production of novel starter cultures of commercial interest; microbial biotransformation and production of active metabolites; mechanisms of action of fermented food on the microbiota

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

Re-Valorization of Waste and Food Co-Products

edited by

Adriana Dabija

and

Ancuța Chetrariu

submission deadline 20 Dec 2025 | 1 articles | Viewed by 1601 | Submission Open

Keywords: by-products; valorization; reutilization; zero waste; application of functional ingredients; circular economy

(This special issue belongs to the Section Green Chemistry)

Macromolecules, Particles, and Colloids in Ionic Liquids: Structure, Stability, and Function

edited by Qi Han, Zhengfei Chen and

Tamar Greaves

submission deadline 20 Dec 2025 | Viewed by 179 | Submission Open

Keywords: ionic liquids; macromolecules; colloids; self-assembly; nanoparticles; green solvents; soft matter

(This special issue belongs to the Section Molecular Liquids)

Design and Synthesis of Molecular Systems to Prepare Conductive Materials

edited by

Qianchong Zhang

Junyang Liu

and Tomoyuki Akutagawa

submission deadline 20 Dec 2025 | Viewed by 135 | Submission Open

Keywords: single-molecule conductance; quantum tunneling; molecular conductor; single crystal; charge transport; charge transfer complex; thin film; self-assembled monolayer; mesoscale conductor; polymer

(This special issue belongs to the Section Materials Chemistry)

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 751 | 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 11588 | 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 5331 | 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 | 1 articles | Viewed by 2864 | 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 2828 | 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 1415 | 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 169 | 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 163 | Submission Open

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

(This special issue belongs to the Section Applied Chemistry)

X-Ray Spectroscopy of Biomolecules

edited by Lucas Schwob, Sadia Bari and Marta Berholts

submission deadline 30 Dec 2025 | Viewed by 144 | Submission Open

Keywords: X-ray spectroscopy; biomolecules; structure-function relationship; time-resolved spectroscopy; core-level ionization; electronic structure and dynamics; charge migration; theoretical modeling

(This special issue belongs to the Section Analytical Chemistry)

Recent Advances in Structural Characterization by Raman Spectroscopy

edited by

Ioana Stanculescu

submission deadline 30 Dec 2025 | Viewed by 118 | Submission Open

Keywords: Raman; pharmaceuticals; materials research; life sciences; molecular vibrations

(This special issue belongs to the Section Analytical Chemistry)

Covalent Organic Frameworks for Photocatalysis or Fluorescence Detection

edited by

Long Hao

and Bing Han

submission deadline 30 Dec 2025 | Viewed by 103 | Submission Open

Keywords: covalent organic framework (COF); photocatalysis; water splitting; CO2 reduction; H2O2 production; fluorescence detection

(This special issue belongs to the Section Photochemistry)

Heterocycles in Medicinal Chemistry III

edited by

Josef Jampilek

submission deadline 31 Dec 2025 | 12 articles | Viewed by 40884 | 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 40524 | 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 35630 | 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 34891 | 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 31524 | Submission Open

Keywords: heterogeneous; catalysis; catalyst; surface; reaction

(This special issue belongs to the Section Applied Chemistry)

Metal Complexes as Potential Antimicrobial and Antiproliferative Agents

edited by

Mihaela Badea

submission deadline 31 Dec 2025 | 7 articles | Viewed by 24959 | Submission Open

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

(This special issue belongs to the Section Inorganic Chemistry)

Natural Antioxidants in Functional Food

edited by

José Miguel Álvarez-Suárez

Montaña Cámara

and

Abishek Santhakumar

submission deadline 31 Dec 2025 | 6 articles | Viewed by 24921 | 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 24503 | 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 23747 | 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)

Applied Chemistry in Asia

edited by

Shaojun Yuan

submission deadline 31 Dec 2025 | 14 articles | Viewed by 19105 | 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 18887 | 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)

Featured Papers in Organometallic Chemistry—2nd Edition

edited by

Michal Szostak

submission deadline 31 Dec 2025 | 12 articles | Viewed by 17982 | Submission Open

Keywords: organometallic chemistry; complexes; metals; metal– carbon bonding; main group metals; transition metals; lanthanides; catalysis; ligands; metal chemistry; phosphines; N-heterocyclic carbenes; bipyridines; homogeneous catalysis; cross-coupling; bond activation; ancillary ligands; photoredox catalysis; asymmetric catalysis; crystallography; spectroscopy

(This special issue belongs to the Section Organometallic Chemistry)

Current Development of Asymmetric Catalysis and Synthesis

edited by

Jiaxi Xu

submission deadline 31 Dec 2025 | 8 articles | Viewed by 17972 | 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 17946 | Submission Open

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

(This special issue belongs to the Section Organic 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 17730 | 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)

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 17519 | 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)

An Insight into Medicinal Chemistry of Anticancer Drugs

edited by Gabriela Figueroa-González and

Hernán Cortés

submission deadline 31 Dec 2025 | 1 articles | Viewed by 15778 | Submission Open

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

(This special issue belongs to the Section Medicinal 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 15109 | 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 14550 | 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)

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

edited by

Chiara Porro

submission deadline 31 Dec 2025 | 5 articles | Viewed by 14238 | Submission Open

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

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

Heterocyclic Compounds: Synthesis, Application and Theoretical Study

edited by

Karolina Kula

submission deadline 31 Dec 2025 | 8 articles | Viewed by 14110 | 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 13210 | 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)

Multifunctional Nanomaterials for Bioapplications, 2nd Edition

edited by

Libing Liu

submission deadline 31 Dec 2025 | 6 articles | Viewed by 13205 | 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)

Synthesis of Bioactive Compounds, 3rd Edition

edited by

Brindusa Tiperciuc

submission deadline 31 Dec 2025 | 10 articles | Viewed by 13028 | 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)

Functional Nanomaterials for Biosensors and Biomedicine Application

edited by