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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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Molecular Modeling: Advancements and Applications, 3rd Edition

edited by

Teobald Kupka

submission deadline 28 Feb 2026 | 8 articles | Viewed by 12979 | Submission Open

Keywords: quantum mechanics; molecular mechanics (MM); molecular dynamics (MD); semi-empirical calculations; Ab initio methods; post-Hartree– Fock methods; density functional theory (DFT); software development; achieving chemical accuracy; thermochemistry and reactivity; interaction energy; covalent bonding and non-covalent interactions; large molecular systems; IR; Raman; and NMR; drug design; nanomaterials and nanotechnology; material sciences

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

Natural Compounds for Disease and Health, 3rd Edition

edited by

George P.H. Leung

and

Jingjing Li

submission deadline 28 Feb 2026 | 8 articles | Viewed by 11623 | Submission Open

Keywords: natural products; phytochemistry; structure– activity relationship; mechanisms of action; anti-aging; cancer; cardiovascular diseases; digestive diseases; endocrine disorders; immune diseases; infections; inflammation; liver diseases; metabolic diseases; musculoskeletal diseases; neurodegenerative diseases; pain; psychiatric diseases; renal diseases; respiratory diseases

(This special issue belongs to the Section Medicinal Chemistry)

Pharmacological Effects of Natural Products: Antioxidant, Anti-Inflammatory and Anticancer Activities

edited by

Juan Carlos Sepúlveda-Arias

and Ramón Enrique Robles Zepeda

submission deadline 28 Feb 2026 | 5 articles | Viewed by 10813 | Submission Open

Keywords: natural products; plant extracts; phytochemical inflammatory diseases; oxidative stress; cancer; biological activity; drug discovery

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

Natural Products in Anticancer Activity: 2nd Edition

edited by

Marcus Tullius Scotti

and

Luciana Scotti

submission deadline 28 Feb 2026 | 5 articles | Viewed by 10480 | Submission Open

Keywords: natural products; anticancer; drug; nature; molecule

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

Exclusive Feature Papers in Analytical Chemistry

edited by

João Pinto da Costa

and

Teresa A. P. Rocha-Santos

submission deadline 28 Feb 2026 | 8 articles | Viewed by 10232 | Submission Open

Keywords: analytical chemistry; instrumentation; environment and food; pharmaceutical industry; green chemistry

(This special issue belongs to the Section Analytical Chemistry)

Chemiluminescence and Photoluminescence of Advanced Compounds

edited by

Beata Zadykowicz

and

Karol Krzyminski

submission deadline 28 Feb 2026 | 6 articles | Viewed by 8806 | Submission Open

Keywords: chemiluminescence; photoluminescence; luminescent molecules; luminescent probes; luminescent indicators; bioimaging; immunoassay; sensing; luminescence mechanism

(This special issue belongs to the Section Photochemistry)

New Horizons in Deep Eutectic Solvents (DESs): Synthesis, Characterization and Applications

edited by

Dorota Warmińska

Iwona Cichowska-Kopczyńska

and

Maciej Smiechowski

submission deadline 28 Feb 2026 | 6 articles | Viewed by 7295 | Submission Open

Keywords: deep eutectic solvent; methods of synthesis; physicochemical and thermal properties; extraction and separation; catalysis; pharmaceuticals; energy storage

(This special issue belongs to the Section Molecular Liquids)

Biochemically Active Natural and Semisynthetic Products: Extraction, Characterization, and Application

edited by

Emmanoel Vilaça Costa

submission deadline 28 Feb 2026 | 6 articles | Viewed by 7026 | Submission Open

Keywords: natural and semisynthetic products; extraction; isolation; and purification; identification and structural elucidation; biological properties; multidisciplinary applications

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

Chemical Design and Synthesis of Antimicrobial Drugs

edited by Ma Su and

Diana I.S.P. Resende

submission deadline 28 Feb 2026 | 5 articles | Viewed by 6998 | Submission Open

Keywords: antimicrobial drugs; rational design; drug resistance; ESKAPE pathogens; structure– activity relationship; advanced skeleton

(This special issue belongs to the Section Medicinal Chemistry)

Research Progress of Fluorescent Probes

edited by

Yonglei Chen

submission deadline 28 Feb 2026 | 3 articles | Viewed by 6978 | Submission Open

Keywords: one-photon fluorescent probes; two-photon fluorescent probes; multi-photon fluorescent probes; upconverting fluorescent probes; AIE fluorescent probes

(This special issue belongs to the Section Photochemistry)

Bioactive Compounds and Antioxidant Activity of Extracts from Natural Plants, 2nd Edition

edited by

Aleksandra Sentkowska

submission deadline 28 Feb 2026 | 7 articles | Viewed by 6059 | Submission Open

Keywords: bioactive compounds; natural plant products; antioxidant activity; extraction methods; polyphenols; flavonoids

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

Advanced Materials for Environmental Remediation: Design and Applications

edited by Meijuan Chen and Yuru Wang

submission deadline 28 Feb 2026 | 3 articles | Viewed by 5835 | Submission Open

Keywords: advanced materials; environmental remediation; nanomaterials; biomaterials; porous materials; composites; water purification; air purification; soil remediation

(This special issue belongs to the Section Materials Chemistry)

Bioactive Compounds in Foods and Their By-Products

edited by

Irene Dini

submission deadline 28 Feb 2026 | 3 articles | Viewed by 5812 | Submission Open

Keywords: circular economy; food analytical method; food analytical method validation; bioactives bioavailability; suitable agronomic technique; food toxicology

(This special issue belongs to the Section Food Chemistry)

Metallic Nanoclusters and Their Interaction with Light

edited by

Ludmila Otilia Cinteza

and

Vlad Neacșu

submission deadline 28 Feb 2026 | 3 articles | Viewed by 5721 | Submission Open

Keywords: nanoclusters; photophysics; photocatalysis; imaging; phototherapy

(This special issue belongs to the Section Applied Chemistry)

Functional Porous Frameworks: Synthesis, Properties, and Applications

edited by

Raed Abu-Reziq

submission deadline 28 Feb 2026 | 4 articles | Viewed by 5598 | Submission Open

Keywords: metal– organic frameworks; covalent organic frameworks; mesoporous silica; periodic mesoporous organosilicas; catalysis; biomedical applications; energy storage; environmental remediation

(This special issue belongs to the Section Materials Chemistry)

Design, Synthesis and Biological Evaluation of Novel Small Molecules Inhibitors, 2nd Edition

edited by

Letizia Giampietro

submission deadline 28 Feb 2026 | 3 articles | Viewed by 5084 | Submission Open

Keywords: small molecules; inhibitors; natural products; drug design; synthetic strategies; structure– activity relationship; docking studies; drug delivery; in vivo; in vitro; and ex vivo evaluation; biological activity; molecular mechanisms

(This special issue belongs to the Section Medicinal Chemistry)

Chemical Biology of Antimicrobial Resistance, 2nd Edition

edited by

Qilin Yu

submission deadline 28 Feb 2026 | 2 articles | Viewed by 5058 | Submission Open

Keywords: antimicrobial resistance; resistance mechanism; antibiotics; diagnostics; new mode of action; antibiotic target; structure– activity relationship; molecular probe

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

Polymeric Liquid Crystals and Applications, 2nd Edition

edited by

Pedro Marques de Almeida

Anupam Sengupta

and

Mateusz Mrukiewicz

submission deadline 28 Feb 2026 | 3 articles | Viewed by 4703 | Submission Open

Keywords: phases; structures and ordering; self-assembly; colloids; instabilities; pattern formation and chaos; fibers; biological and bio-inspired liquid crystals; polymer-liquid crystal blends; conductive liquid crystals; switchable polymers; nanostructured systems; supramolecules; polymers; elastomers and gels; photosensitive liquid crystals; confined liquid crystals; molecular design; synthesis and new materials; sensors; actuators; O-LED and polymer LCD devices; conducting polymer liquid crystals; biopolymer liquid crystals; drug delivery; mathematical modelling; novel applications of liquid crystalline systems

(This special issue belongs to the Section Applied Chemistry)

Nutritional Components of Non-Animal Origin Foods: Structure, Synthesis, Functions and Mechanisms

edited by

Jie Zhang

, Zhengyi Wei and Tiehua Zhang

submission deadline 28 Feb 2026 | 3 articles | Viewed by 4565 | Submission Open

Keywords: non-animal origin foods; nutritional components; bioactive compounds; human diseases; health benefits; epidemiological and clinical studies; action mechanism

(This special issue belongs to the Section Food Chemistry)

Sustainable Chemical Approaches for Wastewater Treatment and Resource Utilization

edited by Jingtao Bi and

Panpan Zhang

submission deadline 28 Feb 2026 | 5 articles | Viewed by 4472 | Submission Open

Keywords: wastewater treatment; functional materials; green chemical processes; redox; adsorption; catalysis; membrane separation

(This special issue belongs to the Section Applied Chemistry)

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

edited by

Roxana Liana Lucaciu

and

Adriana Corina Hangan

submission deadline 28 Feb 2026 | 5 articles | Viewed by 4209 | Submission Open

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

(This special issue belongs to the Section Chemical Biology)

Lignocellulosic Materials, 2nd Edition

edited by

Bruno Medronho

and

Hugo Duarte

submission deadline 28 Feb 2026 | 2 articles | Viewed by 3744 | Submission Open

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

(This special issue belongs to the Section Materials Chemistry)

Antioxidant, Anti-Inflammatory Activities and Skin Protective Potential of Extractions from Natural Plants

edited by Gerardo Magela Vieira-Júnior and

Paulo Michel Pinheiro Ferreira

submission deadline 28 Feb 2026 | 4 articles | Viewed by 3574 | Submission Open

Keywords: antioxidants; anti-inflammatory; skin protection; phenolic compounds; extracts derived from plants; natural products

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

Synthesis and Crystal Structure Studies of Metal Complexes

edited by Anna Świtlicka

submission deadline 28 Feb 2026 | 3 articles | Viewed by 3517 | Submission Open

Keywords: synthesis; crystal structure; physical properties; X-ray diffraction; coordination complexes; d- and f-block metal atoms; functional materials; applications

(This special issue belongs to the Section Inorganic Chemistry)

Molecular Insights into Bioluminescence and Chemiluminescence

edited by

Stefan Schramm

submission deadline 28 Feb 2026 | 3 articles | Viewed by 3453 | Submission Open

Keywords: bioluminescence; chemiluminescence; chemical mechanism; luminescence; photophysics; photochemical processes; bioluminescent enzymes; luminescent sensing and imaging

(This special issue belongs to the Section Photochemistry)

Advances in Metal/Oxide Interfacial Catalysts: Design, Properties, and Applications

edited by Mausumi Mahapatra

submission deadline 28 Feb 2026 | 3 articles | Viewed by 3217 | Submission Open

Keywords: oxides; metal– oxide interface; catalysts; active sites; heterogeneous catalysis

(This special issue belongs to the Section Physical Chemistry)

Applied Innovative Insights in Selective Organic Hetero-Synthesis

edited by

Mircea Darabantu

and

Ionel Mangalagiu

submission deadline 28 Feb 2026 | 2 articles | Viewed by 2954 | Submission Open

Keywords: hetarenes; hetero-alycycles; regioisomerism; diastereomerism; enantiomerism; biomimetics and new chemical entities (NCEs); “ intelligent” molecules

(This special issue belongs to the Section Organic Chemistry)

Advanced Electrode Materials for Electrochemical Energy Storage and Conversion, 3rd Edition

edited by

Jin Niu

Nannan Guo

Yaxin Chen

and Juzhe Liu

submission deadline 28 Feb 2026 | 1 articles | Viewed by 2412 | Submission Open

Keywords: clean energy; advanced electrode material; morphology and structural regulation; electrocatalysis; battery; supercapacitor; electrochemical energy storage; electrochemical energy conversion

(This special issue belongs to the Section Electrochemistry)

Advanced Nanomaterials for Fluorescence Imaging and Phototherapy

edited by Zhourui Xu and

Jiandong Huang

submission deadline 28 Feb 2026 | 1 articles | Viewed by 2320 | Submission Open

Keywords: phototheranostics; fluorescence imaging; photothermal therapy; photodynamic therapy; NIR-II region; nanoformulation

(This special issue belongs to the Section Photochemistry)

Nutritional Properties, Sensory Profile and Bioactive Components of Food, 3rd Edition

edited by

Aldona Sobota

and

Grażyna Cacak-Pietrzak

submission deadline 28 Feb 2026 | 3 articles | Viewed by 2242 | Submission Open

Keywords: food analysis; bioactive compounds; sensory characteristics; food composition; functional food ingredients

(This special issue belongs to the Section Food Chemistry)

Analytical Technologies and Intelligent Applications in Future Food

edited by

Chang-Wei Hsieh

, Chunhuan Liu, Shipeng Yin and Xiuhang Chai

submission deadline 28 Feb 2026 | 2 articles | Viewed by 2235 | 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)

Advances in Metallocene Chemistry

edited by

Karlheinz Sünkel

submission deadline 28 Feb 2026 | 2 articles | Viewed by 2179 | Submission Open

Keywords: metallocene; macromolecular chemistry; bio-organometallic chemistry; catalysis

(This special issue belongs to the Section Organometallic Chemistry)

Density Functional Theory: From Fundamentals to Applications

edited by

Yingang Gui

submission deadline 28 Feb 2026 | 2 articles | Viewed by 2086 | Submission Open

Keywords: DFT; theoretical and computational chemistry; new functional materials; surface modification; structural optimization; electronic proprieties; chemical bond; structure; and reactivity; gas sensing; adsorption and desorption; nanomaterials and nanotechnology

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

Research on Changes in Nutritional Components and Structure During Food Processing

edited by

Jinhu Tian

, Wei Qin and Natthawuddhi Donlao

submission deadline 28 Feb 2026 | 2 articles | Viewed by 1926 | Submission Open

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

(This special issue belongs to the Section Food Chemistry)

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

edited by

Rita Patakfalvi

and

Ravichandran Manisekaran

submission deadline 28 Feb 2026 | 2 articles | Viewed by 1822 | Submission Open

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

(This special issue belongs to the Section Nanochemistry)

Chemistry and Applications of Compounds Containing Quinoline or Isoquinoline Structure

edited by

Stanislav Kafka

and

José Carlos Menéndez

submission deadline 28 Feb 2026 | 1 articles | Viewed by 1813 | Submission Open

Keywords: quinoline; isoquinoline; synthesis; molecular structure; alkaloids; fluorescence; green chemistry; crystal structure; structure– activity relationship; antitumor agents

(This special issue belongs to the Section Organic Chemistry)

Molecular Magnetic Response and Aromaticity

edited by Mesías Orozco-Ic

submission deadline 28 Feb 2026 | 1 articles | Viewed by 1774 | Submission Open

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

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

Advanced Removal of Emerging Pollutants and Its Mechanism

edited by

Daniela Roxana Popovici

Cătălina Călin

and Dorin Bombos

submission deadline 28 Feb 2026 | 2 articles | Viewed by 1718 | Submission Open

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

(This special issue belongs to the Section Green Chemistry)

Natural Bioactive Compounds: Therapeutic Potential in the Management of Chronic Diseases

edited by

H. P. Vasantha Rupasinghe

submission deadline 28 Feb 2026 | 1 articles | Viewed by 1667 | Submission Open

Keywords: natural bioactives; phytochemicals; polyphenols; isoprenoids; alkaloids; bioactive lipids and peptides; prebiotics; postbiotics; chronic diseases; non-communicable diseases

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

Advanced Photocatalysts for Environmental Remediation and Contaminant Removal

edited by

Jingfei Luan

submission deadline 28 Feb 2026 | 2 articles | Viewed by 1531 | 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)

Natural Product-Inspired Drug Discovery: From Molecular Design to Safety and Translational Pharmacology

edited by

Khalid A. El Sayed

and Hassan Y. Ebrahim

submission deadline 28 Feb 2026 | 1 articles | Viewed by 1463 | Submission Open

Keywords: metabolism; molecular design; molecular mechanistic pathways; natural products; PKs/PDs; RNA/DNA Sequencing; toxicity/safety

(This special issue belongs to the Section Medicinal Chemistry)

Novel Organic-Inorganic Hybrid Porous Photochromic Materials

edited by Junbiao Wu

submission deadline 28 Feb 2026 | 1 articles | Viewed by 1441 | Submission Open

Keywords: photochromism; porous materials; open-frameworks; inorganic– organic hybrid; electron transfer; light sensors; inkless printing; anticounterfeiting

(This special issue belongs to the Section Inorganic Chemistry)

Innovative Chemical Technologies for Rare Earth Element Processing

edited by Yuefei Zhang and Fang Zhou

submission deadline 28 Feb 2026 | 1 articles | Viewed by 1428 | Submission Open

Keywords: rare-earth; weathered crust elution-deposited rare-earth ores; leaching; compound leaching agents; intermolecular interaction

Application of Natural Products in the Treatment of Neurodegenerative Diseases

edited by

Guiyi Gong

submission deadline 28 Feb 2026 | 1 articles | Viewed by 1419 | Submission Open

Keywords: natural products; neurovascular and neurodegenerative diseases; neuroprotection; bioactive compounds; drug discovery; molecular mechanisms; multi-target therapy; neuroinflammation

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

Synthesis and Spectroscopic Characterization of Organometallic Compounds

edited by

Jacek Nycz

submission deadline 28 Feb 2026 | 1 articles | Viewed by 1347 | Submission Open

Keywords: catalytic activity; synthesis and reactivity; spectroscopy; reaction mechanism; structural and spectroscopic characterization; turnover number (abbreviated TON); electrochemistry

(This special issue belongs to the Section Organic Chemistry)

Emerging Drug Targets: New Challenges for the Medicinal Chemist

edited by

Giovanni Ribaudo

submission deadline 28 Feb 2026 | 1 articles | Viewed by 1336 | Submission Open

Keywords: drug repurposing; drug repositioning; drug design; target validation; molecular modeling; interaction studies; organic synthesis; artificial intelligence

(This special issue belongs to the Section Medicinal Chemistry)

Recent Advances in DNA/Protein Biosensors

edited by

Mosarof Hossain

and

Mariana Ghica

submission deadline 28 Feb 2026 | 1 articles | Viewed by 1177 | Submission Open

Keywords: biosensors; DNA; RNA; proteins; biomarkers

(This special issue belongs to the Section Analytical Chemistry)

Functional Materials: Synthesis Strategies and Environmental Applications

edited by

Kunlei Wang

and

Zhishun Wei

submission deadline 28 Feb 2026 | 2 articles | Viewed by 1152 | Submission Open

Keywords: environmental remediation; pollutant removal; materials chemistry; catalytic materials; environmental chemistry

(This special issue belongs to the Section Materials Chemistry)

Advances in Functional Foods, 2nd Edition

edited by

Jolanta Sereikaitė

submission deadline 28 Feb 2026 | 1 articles | Viewed by 1151 | Submission Open

Keywords: functional food ingredients; delivery of bioactives; bioavailability of bioactives; technological aspects; health benefits; personalized nutrition; health claims

(This special issue belongs to the Section Food Chemistry)

Biocatalytic Platforms Towards Synthesis and Degradation Processes

edited by