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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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Exploring Heterocyclic Compounds: Design, Synthesis and Medicinal Chemistry Applications

edited by

Renzo Luisi

Smaranda Oniga

and

Philipp Natho

submission deadline 31 Dec 2025 | Viewed by 144 | Submission Open

Keywords: heterocyclic compounds; medicinal chemistry; drug design; synthetic methodologies; structure– activity relationships (SARs); computational chemistry

(This special issue belongs to the Section Organic Chemistry)

Nanoparticles for Environmental Applications

edited by

Marija B. Radoičić

submission deadline 31 Dec 2025 | Viewed by 130 | Submission Open

Keywords: environmental nanotechnology; water treatment; remediation; nanoparticles; pollution control; EMI shielding; ecotoxicology; green chemistry

(This special issue belongs to the Section Materials Chemistry)

Synthesis and Characterization of Heterocycles with Potential Applications

edited by

Maria João Queiroz

submission deadline 31 Dec 2025 | Viewed by 125 | Submission Open

Keywords: heterocycles; synthesis; design; characterization; green methods; applications

(This special issue belongs to the Section Organic Chemistry)

Recent Advances in Peptide Assembly and Bioactivity

edited by

Wen Li

submission deadline 31 Dec 2025 | Viewed by 123 | Submission Open

Keywords: peptide; self-assembly; co-assembly; stimuli-responsive; bioactivity; biomaterials

(This special issue belongs to the Section Bioorganic Chemistry)

Functional Heterocyclic Compounds with Outstanding Biological Activities

edited by

Oana Maria Dragostin

and

Maria Luisa Di Gioia

submission deadline 31 Dec 2025 | Viewed by 122 | Submission Open

Keywords: pharmaceutical chemistry; bioactive heterocyclic compounds; antitumor extracts; plant extract– synthetic substances associations; biocompatibility; nontoxicity

(This special issue belongs to the Section Medicinal Chemistry)

Molecular Dynamics for Chemical Reactions

edited by

Irmgard Frank

submission deadline 31 Dec 2025 | Viewed by 120 | Submission Open

Keywords: ab initio molecular dynamics; reactive dynamics; highly reactive systems

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

Plant Volatile Organic Compounds: Extraction, Characterization and Biological Activities

edited by

Ana Lima

and

Elisabete Maria de Castro Lima

submission deadline 31 Dec 2025 | Viewed by 118 | Submission Open

Keywords: plant volatile organic compounds; biosynthesis and emission; essential oils; biological activities; green extraction; omics technologies; circular bioeconomy

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

Circular Economy: Agri-Food Byproducts as Source of Bioactive Compounds, 2nd Edition

edited by

Domenico Trombetta

and

Antonella Smeriglio

submission deadline 31 Dec 2025 | Viewed by 116 | Submission Open

Keywords: agri-food byproducts; plant extracts; food extracts; essential oils; bioactive compounds; nutraceuticals; micromorphology; phytochemistry; health effects; eco-sustainability

(This special issue belongs to the Section Green Chemistry)

Synthesis of Anticancer Agents for Targeted Therapy

edited by

Małgorzata Jeleń

submission deadline 31 Dec 2025 | Viewed by 116 | Submission Open

Keywords: organic synthesis of anticancer compounds; targeted cancer therapy; medicinal chemistry; structure– activity relationship (SAR); molecular-targeted therapy; drug development; chemotherapeutic agents; cell signaling pathways; monoclonal antibody; cancer-altered pathway

(This special issue belongs to the Section Medicinal Chemistry)

Development of Computational Approaches in Chemical Biology

edited by

Jinyu Li

, Dianyong Tang and Yichang Liu

submission deadline 31 Dec 2025 | Viewed by 111 | Submission Open

Keywords: computational chemical biology; molecular modeling; molecular dynamics simulations; AI in drug discovery; protein– ligand interactions; protein design; biological networks; multi-omics integration

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

Exclusive Feature Papers in Natural Products Chemistry, 3rd Edition

edited by

David Barker

and

Francesco Cacciola

submission deadline 31 Dec 2025 | Viewed by 111 | Submission Open

Keywords: natural products; plant secondary metabolism; phytochemical analysis; nutrients and bioactive compounds; bioaccessibility and bioavailability; antioxidant; anti-inflammatory; anticancer

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

Synthesis, Properties, and Applications of Perovskite Nanocrystals and Their Composites

edited by

Qinggang Zhang

and Weilin Zheng

submission deadline 31 Dec 2025 | Viewed by 110 | Submission Open

Keywords: perovskite nanocrystals; composite nanomaterials; novel synthetic strategies; photoluminescence properties; stability enhancement mechanisms; perovskite LED; photovoltaics; other optoelectronic devices

(This special issue belongs to the Section Nanochemistry)

Chemopreventive Activity of Natural Products

edited by

Dimitrios Stagos

submission deadline 31 Dec 2025 | Viewed by 108 | Submission Open

Keywords: plant extracts; natural compounds; antioxidants; anticancer; polyphenols; ROS-induced DNA damage

(This special issue belongs to the Section Medicinal Chemistry)

Novel Nanomaterials for Photocatalysis

edited by

Joanna Kisała

Denisa Ficai

and

Gianluca Viscusi

submission deadline 31 Dec 2025 | Viewed by 106 | Submission Open

Keywords: photocatalyst synthesis; band gap engineering; enhanced light absorption; clean energy; advanced oxidation/reduction processes; self-cleaning coatings; photocatalysis reaction mechanisms; artificial photosynthesis

(This special issue belongs to the Section Photochemistry)

Advances in Natural Products and Their Biological Activities—2nd Edition

edited by

Irwin Rose Alencar Menezes

Henrique Douglas Melo Coutinho

, Roseli Barbosa and Francisco Assis Bezerra Da Cunha

submission deadline 31 Dec 2025 | Viewed by 105 | Submission Open

Keywords: phytochemical; natural product; phytotherapy; medicinal plants; biological activity; pharmaceutical formulations; biological activity; pharmacological or toxicology effects

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

The Role of Cannabinoids in Human Health

edited by

Christian Lehmann

submission deadline 31 Dec 2025 | Viewed by 103 | Submission Open

Keywords: cannabinoids; synthetic cannabinoids; human health

(This special issue belongs to the Section Medicinal Chemistry)

Bioactive Natural Product Compounds in Cancer Prevention and Therapy

edited by

Harinantenaina Liva Rakotondraibe

submission deadline 31 Dec 2025 | Viewed by 103 | Submission Open

Keywords: natural product; cytotoxic; bioactivity mechanism; cancer; drug discovery; drug delivery; chemoprevention

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

A Special Issue Celebrating the 75th Birthday of Professor Massimo Stefani

edited by

Manuela Leri

and

Monica Bucciantini

submission deadline 31 Dec 2025 | Viewed by 102 | Submission Open

Keywords: protein aggregates; natural compounds; enzyme biochemistry; protein folding; misfolding; and aggregation; amyloid diseases; natural polyphenols; neurodegenerative disorders

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

Identification, Isolation, and Analysis of Phytochemicals from Plant-Derived Products

edited by

Lin Shi

and

Lu Yang

submission deadline 31 Dec 2025 | Viewed by 100 | Submission Open

Keywords: phytochemicals; structural identification; composition analysis; plant products; pharmacological experiment; herbal medicine

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

Antimicrobial Peptide Assemblies

edited by

Wen Li

submission deadline 31 Dec 2025 | Viewed by 100 | Submission Open

Keywords: peptides; peptide hybrids; peptide conjugates; self-assembly; stimuli-responsiveness; antimicrobial activity

(This special issue belongs to the Section Chemical Biology)

Plant-Based Bioactives and Sustainable Sources: Unlocking the Potential of Underutilized Resources

edited by

Ali Rashidinejad

and

Mirja Kaizer Ahmmed

submission deadline 31 Dec 2025 | Viewed by 93 | Submission Open

Keywords: valorization of agricultural and food processing by-products as sources of bioactives; extraction and purification techniques for plant-derived bioactive compounds; bioactive peptides and polyphenols from underutilized or wild plant species; functional and health-promoting properties of plant-based bioactives; sustainable biorefinery approaches for bioactive recovery; In vitro and in vivo evaluation of bioactivity (e.g.; antioxidant; anti-inflammatory; antimicrobial); applications in functional foods; nutraceuticals; and cosmeceuticals; environmental and economic assessments of sustainable bioactive sourcing

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

Green Analytical Chemistry: From Sample Preparation to Detection

edited by

Victoria Samanidou

and

Irene Panderi

submission deadline 31 Dec 2025 | Viewed by 93 | Submission Open

Keywords: green chemistry; green analytical chemistry; green sample preparation; microextraction techniques; pharmaceutical analysis; bioanalysis; metric tools; miniaturization; automated techniques; sustainable analytical workflows

(This special issue belongs to the Section Analytical Chemistry)

New Materials for Gas Capture and Conversion

edited by Jie Xu and Yuandong Yang

submission deadline 31 Dec 2025 | Viewed by 93 | 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)

AI-Powered Biomolecular Modeling: Bridging Scales and Accelerating Discovery

edited by

Zhaoxi Sun

Jianzhong Chen

and Hui Wang

submission deadline 31 Dec 2025 | Viewed by 93 | Submission Open

Keywords: artificial intelligence; molecular simulations; machine learning; force field development; enhanced sampling; ab initio calculations

Phenotypic Screening for Drug Development and Discovery

edited by Xiang Li

submission deadline 31 Dec 2025 | Viewed by 92 | Submission Open

Keywords: phenotypic screening; drug discovery; target deconvolution; disease models; high-throughput screening; mechanism of action; translational research

(This special issue belongs to the Section Medicinal Chemistry)

10th Anniversary of Organometallic Chemistry Section

edited by

Alistair Lees

and

Isabella Rimoldi

submission deadline 31 Dec 2025 | Viewed by 91 | Submission Open

Keywords: transition metal complexes; metal dyes; metal based-drugs; catalysis; metal compounds in therapy; materials science

(This special issue belongs to the Section Organometallic Chemistry)

Design and Application Based on Versatile Nano-Composites: Second Edition

edited by

Jingang Yu

submission deadline 31 Dec 2025 | Viewed by 90 | Submission Open

Keywords: nanoparticles; nanosheets; composites; preparation; application

(This special issue belongs to the Section Nanochemistry)

Biological Evaluation of Plant Extracts

edited by

Rumyana Simeonova

submission deadline 31 Dec 2025 | Viewed by 88 | Submission Open

Keywords: medicinal plants; phytochemistry; phytopharmacology; metabolomics; proteomics; cell signalization

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

Advances in European Materials Chemistry

edited by

Ana Ines Fernandez Renna

Marinella Striccoli

and

Marco Anni

submission deadline 31 Dec 2025 | Viewed by 88 | Submission Open

Keywords: carbon-based materials; nanomaterials; nuclear materials; luminescent materials; textile materials; biomaterials; interfaces in material systems; hybrid organic– inorganic materials; thin films and coatings; self-assembling systems; nanocomposites; thermal behavior; durability

(This special issue belongs to the Section Materials Chemistry)

A Theme Issue in Honor of Professor Gary E. Martin's 75th Birthday

edited by R. Thomas Williamson and

Leonid B. Krivdin

submission deadline 31 Dec 2025 | Viewed by 87 | Submission Open

Keywords: NMR; pulse sequences; natural products; pharmaceuticals; anisotropic NMR; CASE; DFT

(This special issue belongs to the Section Bioorganic Chemistry)

Natural Extracts for Pharmaceutical Applications

edited by

Isabel S. Carvalho

submission deadline 31 Dec 2025 | Viewed by 87 | Submission Open

Keywords: natural compounds; phytochemicals; bioactive compounds; medicinal plants; phytopharmacology; antioxidant activity; anti-inflammatory; antimicrobial; antidiabetic; wound healing

(This special issue belongs to the Section Medicinal Chemistry)

Bioactive Compounds in Cosmetic Applications

edited by

Sonia Laneri

submission deadline 31 Dec 2025 | Viewed by 86 | Submission Open

Keywords: bioactive compounds; peptides; herbal extract; biofermentates; upcycling; skin well-being; in vitro tests; efficacy testing

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

Application of Vibrational Spectroscopy Coupled with Chemometric Tools

edited by

Ricardo N. M. J. Páscoa

submission deadline 31 Dec 2025 | Viewed by 85 | Submission Open

Keywords: vibrational spectroscopy; chemometrics; quantitative analysis; qualitative analysis; NIR spectroscopy; IR spectroscopy; Raman spectroscopy

(This special issue belongs to the Section Analytical Chemistry)

Recent Advances in Medicinal Chemistry in Asia

edited by

Peng Zhan

and Jinfei Yang

submission deadline 31 Dec 2025 | Viewed by 85 | Submission Open

Keywords: drug design; drug discovery; lead compounds; anticancer agents; antiviral agents; antidiabetic agents; CNS agents

(This special issue belongs to the Section Medicinal Chemistry)

Bioavailability of Bioactive Food Compounds

edited by

Sylwia Mildner-Szkudlarz

and

Maria Barbara Różańska

submission deadline 31 Dec 2025 | Viewed by 83 | 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)

Feature Review Papers in Electrochemistry, 2nd Edition

edited by

Ram K. Gupta

and

César Augusto Correia de Sequeira

submission deadline 31 Dec 2025 | Viewed by 82 | Submission Open

Keywords: electrochemical science; electrochemical technology; environmental applications; new materials; energy conversion; energy storage; electrocatalysis; combined electrochemical technologies

(This special issue belongs to the Section Electrochemistry)

30th Anniversary of the MOF Concept

edited by

Jun Liang

and

Christoph Janiak

submission deadline 31 Dec 2025 | Viewed by 81 | Submission Open

Keywords: metal– organic frameworks; gas storage and separation; catalysis; drug delivery; sensing and detection; energy applications

(This special issue belongs to the Section Organometallic Chemistry)

Tailored Fluorescent Probes for Selective Recognition of Heavy Metal Species

edited by

Ying Hu

submission deadline 31 Dec 2025 | Viewed by 80 | Submission Open

Keywords: fluorescent probes; heavy metal detection; selective recognition; multi-target sensing; environmental monitoring; bioimaging; food safety; sensor design

(This special issue belongs to the Section Analytical Chemistry)

Applications of Advanced Functional Materials: Electrocatalysis and Energy

edited by

Rajneesh Kumar Mishra

submission deadline 31 Dec 2025 | Viewed by 80 | Submission Open

Keywords: functional nanomaterials; advanced catalysts; hydrogen evolution reaction (HER); sustainable energy; electrocatalysis; energy conversion

(This special issue belongs to the Section Materials Chemistry)

Exploring the Nanomaterials in Electrochemical Sensor: From Design to Application

edited by Hongbo Li and

Songbai Zhang

submission deadline 31 Dec 2025 | Viewed by 77 | Submission Open

Keywords: nanomaterials; metal– organic frameworks; quantum dots; covalent– organic frameworks; polymers; organic– inorganic nanocomposites; electrochemical sensors

(This special issue belongs to the Section Materials Chemistry)

Transition Metal Complexes in Cancer Therapy: Beyond Platinum

edited by Wai Lun Man

submission deadline 31 Dec 2025 | Viewed by 76 | Submission Open

Keywords: anticancer drugs; transition metal complexes; inorganic chemistry; medicinal chemistry; chemotherapy

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

Synthesis and Application of Nanomaterials for Bio-Based and Environmental Pollution Molecules Detection and Purification

edited by

Harshica Fernando

and Gina M. Chiarella

submission deadline 31 Dec 2025 | Viewed by 76 | Submission Open

Keywords: nano-enabled environmental cleanup; sustainable nanotechnology; toxic ion sequestration; environmental remediation; nano compound synthesis; green; eco-friendly nanomaterials as catalysis; water; food; and soil safety

(This special issue belongs to the Section Nanochemistry)

The Therapeutic Potential of Natural and Synthetic Anti-Inflammatories

edited by

Alisson Macário De Oliveira

Patrícia Maria Guedes Paiva

and Wendeo Kennedy Costa

submission deadline 31 Dec 2025 | Viewed by 76 | Submission Open

Keywords: anti-inflammatory agents; bioactive compounds; drug discovery; phytochemicals; chronic inflammation; inflammation; medicinal chemistry

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

Phytochemical Wisdom: Traditional Medicinal Plants for Anti-Infective Drug Discovery

edited by

Paolo Coghi

submission deadline 31 Dec 2025 | Viewed by 76 | Submission Open

Keywords: traditional medicinal plants; anti-infective agents; antimicrobial resistance (AMR); medicinal chemistry; phytochemicals; natural product drug discovery

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

Plasma Catalysis Method in Catalytic Process

edited by

Sanchari Chowdhury

and Debtanu Maiti

submission deadline 31 Dec 2025 | Viewed by 75 | Submission Open

Keywords: catalysis; energy; plasma; surface interactions; mechanism; atmospheric plasma catalysis; plasma characterization; theory and modeling

(This special issue belongs to the Section Organic Chemistry)

Sustainable Approaches to Nanoparticle Synthesis: Toward a Greener and Safer Future

edited by

Vladimir Mihailovic

submission deadline 31 Dec 2025 | Viewed by 73 | Submission Open

Keywords: green synthesis of nanoparticles; sustainable nanotechnology; eco-friendly nanomaterials; biogenic nanoparticle synthesis; plant-mediated nanoparticle synthesis; microbial-assisted nanoparticle synthesis; renewable precursors in nanotechnology; low-toxicity nanomaterials; biological activities of green synthesized nanoparticles

(This special issue belongs to the Section Green Chemistry)

Plant-Based Food Science: Chemical Composition and Biological Activity—2nd Edition

edited by

Maja Jukić Špika

and Barbara Soldo

submission deadline 31 Dec 2025 | Viewed by 72 | Submission Open

Keywords: plants; extraction; chemical composition; biologically active compounds; antioxidation; antitumor activity; microbiological activity

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

Recent Advances in Cannabis and Hemp Research—2nd Edition

edited by

Arjun H. Banskota

submission deadline 31 Dec 2025 | Viewed by 71 | Submission Open

Keywords: Cannabis sativa; hemp; cannabinoids; terpenes; phenolics; secondary metabolites; by-products; biological activity; protein; polysaccharide

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

Unique Heterocycles for Drug Discoveries

edited by

Xinghai Liu

submission deadline 31 Dec 2025 | Viewed by 71 | Submission Open

Keywords: heterocyclic compound; heterocyclic chemistry; medicinal chemistry; drug discovery; synthetic methodologies; drug design

(This special issue belongs to the Section Organic Chemistry)

Advances in Heterogeneous Catalysis for Green Chemistry

edited by Chen Li,

Iwona Kuzniarska-Biernacka

and

Liangchun Li