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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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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 16 Sep 2026 | 4 articles | Viewed by 2823 | 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)

Design and Application of Nanomaterials for Photocatalytic Degradation

edited by Aleksandra R. Zarubica and Radomir B. Ljupković

submission deadline 16 Sep 2026 | Viewed by 168 | Submission Open

Keywords: nanomaterials design; nanomaterial photocatalysts; nanomaterials synthesis; photocatalysis; environmental pollution; photodegradation; material characterization

(This special issue belongs to the Section Nanochemistry)

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

edited by

Chiara Porro

submission deadline 30 Sep 2026 | 9 articles | Viewed by 31040 | Submission Open

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

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

Metal Complexes for Optical and Electronics Applications

edited by

Paola Deplano

Flavia Artizzu

and

Luca Pilia

submission deadline 30 Sep 2026 | 10 articles | Viewed by 23305 | Submission Open

Keywords: coordination chemistry; metal complexes; transition metals; lanthanides; luminescence; nonlinear optics; photo-switching; conductivity

(This special issue belongs to the Section Applied Chemistry)

Recent Advances in Chromatography for Pharmaceutical Analysis

edited by

Yannis Dotsikas

submission deadline 30 Sep 2026 | 9 articles | Viewed by 21668 | Submission Open

Keywords: drug analysis of chemical and biological drugs; bioanalysis; natural products analysis; green chemistry; experimental design; artificial intelligence; metabolomics; stationary phase

(This special issue belongs to the Section Analytical Chemistry)

Recent Advances in the Toxicology and Safety of Medicinal Plants and Natural Products

edited by

Elżbieta Studzińska-Sroka

submission deadline 30 Sep 2026 | 6 articles | Viewed by 11177 | Submission Open

Keywords: toxicity of natural compounds and plant extracts; safety of natural products; drug development; in silico modeling; in vitro study; in vivo study

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

Featured Reviews in Organometallic Chemistry—Recent Trends and Developments

edited by

Michal Szostak

submission deadline 30 Sep 2026 | 3 articles | Viewed by 10923 | 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)

Hypervalent Iodine Chemistry: Promise and Prospects

edited by

Toshifumi Dohi

submission deadline 30 Sep 2026 | 2 articles | Viewed by 10235 | Submission Open

Keywords: hypervalent compound; iodine; new reagent and catalyst; new synthetic transformation; synthetic application; the hypervalent iodine-bearing hybrid molecule

(This special issue belongs to the Section Organic Chemistry)

Metal-Based Drugs: Past, Present and Future, 3rd Edition

edited by

Roxana Liana Lucaciu

and

Adriana Corina Hangan

submission deadline 30 Sep 2026 | 7 articles | Viewed by 8620 | Submission Open

Keywords: metal-based drugs; synthesis; characterization; docking; biological activity; diagnosis; therapeutic tool

(This special issue belongs to the Section Chemical Biology)

Molecular Docking in Drug Discovery, 2nd Edition

edited by

Eleni Pontiki

submission deadline 30 Sep 2026 | 6 articles | Viewed by 8364 | Submission Open

Keywords: computer aided drug design; drug discovery; molecular docking; structure– activity relationships; drug design

(This special issue belongs to the Section Medicinal Chemistry)

Feature Papers in Organic Chemistry—Third Edition

edited by

Roman Dembinski

Jacek Nycz

and

Ewa Radzikowska-Cieciura

submission deadline 30 Sep 2026 | 8 articles | Viewed by 7953 | Submission Open

Keywords: organic synthesis; organic chemistry research; synthesis methods; theoretical study; reaction mechanisms; catalysis

(This special issue belongs to the Section Organic Chemistry)

Novel Heterocyclic Compounds: Synthesis and Applications

edited by

Mario Orodnez

and José Luis Viveros-Ceballos

submission deadline 30 Sep 2026 | 6 articles | Viewed by 6871 | Submission Open

Keywords: heterocyclic compounds; synthetic methodologies; medicinal chemistry; bioactive molecules; pharmaceutical applications; catalysis in heterocycle synthesis; green chemistry approaches; structure– activity relationships (SARs); organic synthesis; agrochemical applications

(This special issue belongs to the Section Organic Chemistry)

Bioactive Natural Products and Derivatives

edited by Xiaoxiao Huang and

Yuanqiang Guo

submission deadline 30 Sep 2026 | 5 articles | Viewed by 5325 | Submission Open

Keywords: new natural product discovery; natural product derivatives; bioactivities and mechanisms of action of natural products; application; new methods and technologies

(This special issue belongs to the Section Bioorganic Chemistry)

Lignocellulosic Materials, 2nd Edition

edited by

Bruno Medronho

and

Hugo Duarte

submission deadline 30 Sep 2026 | 2 articles | Viewed by 4924 | Submission Open

Keywords: biomass valorization; biopolymers; lignocellulose; green chemistry; bio-based materials; environmental remediation

(This special issue belongs to the Section Materials Chemistry)

Recent Experimental and Theoretical Advances of Corrosion Protection

edited by

Araceli Espinoza-Vázquez

, Miguel Castro, Guillermo E. Negrón-Silva and

Alan Joel Miralrio Pineda

submission deadline 30 Sep 2026 | 2 articles | Viewed by 4672 | Submission Open

Keywords: electrochemical techniques; synthesis of corrosion inhibitors; molecular dynamics; quantum theoretical modelling; coatings

(This special issue belongs to the Section Electrochemistry)

Discovery and Development of Anti-Cancer Drugs: From Signalling Pathways to Molecular Mechanisms

edited by

Leonardo Oliveira Reis

and Lívia Bitencourt Pascoal

submission deadline 30 Sep 2026 | 2 articles | Viewed by 4664 | Submission Open

Keywords: discovery of small-molecule inhibitors targeting oncogenic kinases and transcription factors; mechanisms of action and resistance for current and emerging cancer drugs; targeting DNA damage response pathways (e.g.; PARP; ATR; ATM inhibitors); molecular crosstalk between tumor cells and the immune system; role of epigenetics in cancer drug resistance and sensitivity; tumor metabolism as a therapeutic target in Immunochemistry; structure-based drug design and virtual screening; antibody– drug conjugates and novel biologic therapeutics; RNA-targeting therapeutics and mRNA-based cancer vaccines; advances in PROTACs and targeted protein degradation; application of AI and computational chemical biology in drug discovery

(This special issue belongs to the Section Chemical Biology)

Research on Changes in Nutritional Components and Structure During Food Processing

edited by

Jinhu Tian

, Wei Qin and Natthawuddhi Donlao

submission deadline 30 Sep 2026 | 2 articles | Viewed by 4453 | Submission Open

Keywords: food structure; nutritional components; bioactive compounds; food processing; phytochemicals; health benefits

(This special issue belongs to the Section Food Chemistry)

The Application of LC-MS in Pharmaceutical Analysis—2nd Edition

edited by Wing Lam and

Wei Cai

submission deadline 30 Sep 2026 | 3 articles | Viewed by 3955 | Submission Open

Keywords: LC– MS; chemical characterization; metabolite identification; metabolomics; pharmacokinetics

(This special issue belongs to the Section Analytical Chemistry)

Bioactive Compounds from Plants: Identification, Characterization, and Pharmacological Activity

edited by

José Ángel López-Valenzuela

María Fernanda Quintero-Soto

Nancy Yareli Salazar-Salas

and

Karen V. Pineda-Hidalgo

submission deadline 30 Sep 2026 | 5 articles | Viewed by 3743 | Submission Open

Keywords: antioxidants; medicinal plants; bioactive compounds; phytochemicals; peptides; chemical characterization; bioavailability; biological activities; functional properties; mechanisms of action; therapeutic potential; pharmacological properties

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

Nanomaterials and Nanocomposites: Synthesis, Characterization and Applications in Environmental and Biomedical Sciences

edited by

Rita Patakfalvi

and

Ravichandran Manisekaran

submission deadline 30 Sep 2026 | 3 articles | Viewed by 3566 | Submission Open

Keywords: nanomaterials; diagnostics; therapy; anticancer; antimicrobial; adsorption; photocatalysis; sensor

(This special issue belongs to the Section Nanochemistry)

Analytical Technologies and Intelligent Applications in Future Food

edited by

Chang-Wei Hsieh

, Chunhuan Liu, Shipeng Yin and Xiuhang Chai

submission deadline 30 Sep 2026 | 2 articles | Viewed by 3479 | Submission Open

Keywords: artificial intelligence (AI) in food chemistry; machine learning for food analysis; intelligent sensing systems for food; food quality; safety; and authenticity; non-targeted screening in food; detection of food adulteration and contaminants; big data analytics in food science; smart food processing and quality control

(This special issue belongs to the Section Food Chemistry)

Chemical Biology in Europe

edited by

Steven Verhelst

and

Alessio Peracchi

submission deadline 30 Sep 2026 | 4 articles | Viewed by 3239 | Submission Open

Keywords: chemical probes; bioorthogonal chemistry; chemical proteomics; target identification; probe-based visualization; PTM detection

(This special issue belongs to the Section Chemical Biology)

Advanced Photocatalysts for Environmental Remediation and Contaminant Removal

edited by

Jingfei Luan

submission deadline 30 Sep 2026 | 2 articles | Viewed by 3217 | Submission Open

Keywords: nonbiodegradable organic contaminants; antibiotic contaminants; dye contaminants; pesticide pollutants; photocatalytic degradation; advanced photocatalysts; oxidic radicals; degradation pathways; degradation mechanism; photophysical property; photochemical property

(This special issue belongs to the Section Applied Chemistry)

Advanced Removal of Emerging Pollutants and Its Mechanism

edited by

Daniela Roxana Popovici

Cătălina Călin

and Dorin Bombos

submission deadline 30 Sep 2026 | 2 articles | Viewed by 3212 | Submission Open

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

(This special issue belongs to the Section Green Chemistry)

Molecular Magnetic Response and Aromaticity

edited by Mesías Orozco-Ic

submission deadline 30 Sep 2026 | 1 articles | Viewed by 2757 | Submission Open

Keywords: aromaticity; magnetic response calculations; magnetic shielding; magnetically induced current densities.

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

Biobased Functional Materials for Sustainable Food Packaging and Preservation

edited by

Sabina Galus

Monika Janowicz

and

Magdalena Karwacka

submission deadline 30 Sep 2026 | 3 articles | Viewed by 2723 | Submission Open

Keywords: edible films; active packaging; intelligent packaging; edible coatings; sustainable packaging; food quality

(This special issue belongs to the Section Food Chemistry)

Natural Bioactives for Health: Therapeutic Promise and Safety Considerations

edited by

Thiago Henrique Napoleão

submission deadline 30 Sep 2026 | 3 articles | Viewed by 2516 | Submission Open

Keywords: natural bioactive compounds; drug discovery and development; pharmacological activities; toxicological evaluation; analytical and screening methods; human health

Natural Compounds in Modern Therapies, 3rd Edition

edited by

Nina Rembiałkowska

and

Anna Choromańska

submission deadline 30 Sep 2026 | 3 articles | Viewed by 2496 | Submission Open

Keywords: natural compounds; plant extract; anti-cancer activity; antimicrobial activity; antifungal activity; antiviral activity; anti-inflammatory activity; synergistic effect; chronic disorders; age-related disorders; metabolic syndrome; nutraceuticals

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

Recent Advances in Food Analysis, 2nd Edition

edited by

Rosalía López-Ruiz

Francisco Javier Arrebola

and

Jesus Marin Saez

submission deadline 30 Sep 2026 | 4 articles | Viewed by 2398 | Submission Open

Keywords: food; contaminants; bioactive compounds; chromatography; detection; analytical techniques; analysis

(This special issue belongs to the Section Analytical Chemistry)

Novel Nanomaterials for Pollution Control and Environmental Remediation

edited by

Daniela Cristina Culita

submission deadline 30 Sep 2026 | 2 articles | Viewed by 2374 | Submission Open

Keywords: functional nanomaterials; environmental pollution; remediation technologies; heavy metals removal; organic pollutants; emerging contaminants; pollution control

(This special issue belongs to the Section Green Chemistry)

Deep Eutectic Solvents: Design, Characterization, and Applications

edited by

Maciej Przybyłek

Piotr Cysewski

and

Tomasz Jeliński

submission deadline 30 Sep 2026 | 3 articles | Viewed by 2174 | Submission Open

Keywords: deep eutectic solvents; solubility enhancement; hydrogen bonding interactions; computational chemistry; thermodynamic modeling; gas capture (CO2; SO2; HCl); pharmaceutical solubilization; structure– property relationships

(This special issue belongs to the Section Applied Chemistry)

Bioengineered Peptides and Proteins as Potential Therapeutic Agents

edited by Rigini M. Papi

submission deadline 30 Sep 2026 | 2 articles | Viewed by 1975 | Submission Open

Keywords: bioengineered peptides & proteins; therapeutic agents; synthetic biology; structure-function prediction; protein engineering; protein scaffolds; drug design; regenerative medicine

(This special issue belongs to the Section Bioorganic Chemistry)

Recent Advances in Synthesis of Antiviral Compounds

edited by

Roberta Costi

and Francesco Saccoliti

submission deadline 30 Sep 2026 | 1 articles | Viewed by 1756 | Submission Open

Keywords: antiviral; drug design; medicinal chemistry; antiviral small molecules; synthesis; synthetic drugs; antimicrobial

(This special issue belongs to the Section Organic Chemistry)

Stable Isotope Techniques Across Chemistry: Methods, Applications, and Perspectives

edited by

Matteo Perini

submission deadline 30 Sep 2026 | 2 articles | Viewed by 1720 | Submission Open

Keywords: stable isotope analysis; compound specific stable isotopes; authenticity; traceability; biogenic isotopic composition; biogeochemistry; geochemistry; molecular archaeometry; environmental chemistry

(This special issue belongs to the Section Analytical Chemistry)

Featured Review Papers in Applied Chemistry

edited by

Teobald Kupka

submission deadline 30 Sep 2026 | 1 articles | Viewed by 1713 | Submission Open

Keywords: applied chemistry; new molecules and natural materials; analytical methods and techniques; electrochemistry and energy; biodegradable materials and medicines; environment and green chemistry; theoretical chemistry

Advanced Vibrational Spectroscopy

edited by Ke Lin

submission deadline 30 Sep 2026 | 3 articles | Viewed by 1681 | Submission Open

Keywords: vibrational spectroscopy; molecular structure; molecular interaction; probe; excess spectroscopy; difference spectroscopy; ratio spectroscopy; multivariate curve resolution; two-dimensional correlation spectroscopy; Raman spectroscopy; infrared spectroscopy

(This special issue belongs to the Section Analytical Chemistry)

Recent Advances in Fragment-Based Drug Discovery

edited by

Congbao Kang

and Weijun Xu

submission deadline 30 Sep 2026 | 1 articles | Viewed by 1681 | Submission Open

Keywords: fragment-based screening; fragment-based drug design; structure biology; drug discovery; protein– ligand interactions; structure-based drug design; computation-based drug design; AI-guided drug discovery

(This special issue belongs to the Section Medicinal Chemistry)

Synthesis and Application of 1,2,3-Triazole Derivatives

edited by

Yubo Jiang

and

Guiping Qin

submission deadline 30 Sep 2026 | 2 articles | Viewed by 1589 | Submission Open

Keywords: 1; 2; 3-triazoles; synthesis; modification; transannulation; application

(This special issue belongs to the Section Organic Chemistry)

Sustainable Chemistry with Ionic Liquids and Deep Eutectic Solvents: From Fundamentals to Applications

edited by

Iuliia Voroshylova

submission deadline 30 Sep 2026 | 1 articles | Viewed by 1579 | Submission Open

Keywords: ionic liquids; deep eutectic solvents; green chemistry; sustainable solvents; electrolytes; catalysis; electrochemistry; biomass; extraction

(This special issue belongs to the Section Molecular Liquids)

New Materials for Gas Capture and Conversion

edited by Jie Xu and Yuandong Yang

submission deadline 30 Sep 2026 | 1 articles | Viewed by 1568 | 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)

Epoxy Resin Synthesis, Performance and Application Research: Second Edition

edited by

Jin Li

submission deadline 30 Sep 2026 | 1 articles | Viewed by 1506 | 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)

Research on Food Packaging Materials: Development of Innovative Polymers and Analytical Characterization

edited by

Nicoletta De Vietro

and

Jolanda Palmisani

submission deadline 30 Sep 2026 | 1 articles | Viewed by 1423 | Submission Open

Keywords: food packaging materials; chemical contamination; analytical characterization; food preservative properties; innovative polymers

(This special issue belongs to the Section Materials Chemistry)

Advances in Emerging Photovoltaic: From Materials and Devices to Modules

edited by

Guilong Cai

submission deadline 30 Sep 2026 | 2 articles | Viewed by 1398 | Submission Open

Keywords: design and synthesis of photovoltaic materials; perovskite photovoltaics; organic photovoltaics; quantum dot solar cells; scalability and stability

(This special issue belongs to the Section Materials Chemistry)

Synthesis and Characterization of Functional Materials for Electrochemical Energy Storage and Conversion—2nd Edition

edited by Feifei Wang

submission deadline 30 Sep 2026 | 1 articles | Viewed by 1366 | Submission Open

Keywords: energy storage and conversion; electrochemical systems; batteries; hydrogen; supercapacitors; CO2 conversion

Advanced Materials and Surface Engineering for Sustainable Functional Coatings

edited by

Omid Sharifahmadian

submission deadline 30 Sep 2026 | 3 articles | Viewed by 1317 | Submission Open

Keywords: corrosion resistance; self-cleaning; antireflective; conductivity; wear resistance

(This special issue belongs to the Section Materials Chemistry)

Biocatalytic Platforms Towards Synthesis and Degradation Processes

edited by

Ewa Zymańczyk-Duda

Małgorzata Brzezińska-Rodak

and

Magdalena Klimek-Ochab

submission deadline 30 Sep 2026 | 1 articles | Viewed by 1253 | Submission Open

Keywords: biotechnology; bioconversions; biodegradations; green chemistry

(This special issue belongs to the Section Bioorganic Chemistry)

Advances in Catalytic Conversion of Biomass-Derived Molecules

edited by

Qidong Hou

submission deadline 30 Sep 2026 | 2 articles | Viewed by 1214 | Submission Open

Keywords: biomass; heterogeneous catalysis; hydrolysis; isomerization; dehydration; fructose; 5-hydroxymethylfurfural; 5-ethoxymethylfurfural

(This special issue belongs to the Section Green Chemistry)

Porphyrin-Based Compounds: Synthesis and Application, 3rd Edition

edited by

Carlos Monteiro

M. Amparo F. Faustino

and

Carlos Serpa

submission deadline 30 Sep 2026 | 1 articles | Viewed by 1131 | 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)

Synthesis and Properties of Heterocyclic Compounds: Recent Advances—2nd Edition

edited by

Maria João Queiroz

submission deadline 30 Sep 2026 | 1 articles | Viewed by 1067 | Submission Open

Keywords: heterocyclic compounds; synthesis; applications; biological activity

(This special issue belongs to the Section Organic Chemistry)

Bioactive Compounds in Food and Cosmetics Processing

edited by Katarzyna Grzelak-Błaszczyk and

Anna Sykuła

submission deadline 30 Sep 2026 | 1 articles | Viewed by 1025 | Submission Open

Keywords: bioactive compounds; polyphenols; food processing; cosmetics processing; nutricosmetics; structural elucidation; structure– activity relationships

Displaying special issue 651-700 on page 14 of 28.

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