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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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Biomarker Discovery and Targeted Therapies in Disease

edited by Bo Guo

submission deadline 30 Jun 2027 | Viewed by 120 | Submission Open

Keywords: biomarker discovery; precision medicine; targeted therapy; artificial intelligence; multi-omics; proteomics; medical imaging; robot-assisted percutaneous biopsy; extracellular vesicles; translational medicine

(This special issue belongs to the Section Chemical Biology)

Food Bioactives with Antioxidant Properties in Complex Food Systems

edited by

Miguel Rebollo-Hernanz

and Assamae Chabni

submission deadline 30 Jun 2027 | Viewed by 97 | Submission Open

Keywords: food bioactives; antioxidant properties; complex food systems; food matrix; structure function; relationships; phenolic compounds; bioactive lipids; oxidative stability; bioaccessibility; green extraction

(This special issue belongs to the Section Food Chemistry)

Molecular Self-Assemblies for Biomedical Applications

edited by Mu-Ping Nieh

submission deadline 30 Jun 2027 | Viewed by 77 | Submission Open

Keywords: self-assembly; biomolecules; nanoscale characterization; amphiphilic molecules

(This special issue belongs to the Section Materials Chemistry)

Structurally Diverse Triterpene Derivatives for Drug Discovery: Extraction, Synthesis, and Biological Evaluation

edited by

Ewa Bębenek

and

Elwira Chrobak

submission deadline 30 Jun 2027 | Viewed by 77 | Submission Open

Keywords: triterpenes; bioactive compounds; semi-synthesis; biological study; ADMET; structure–activity relationship; medicinal chemistry

(This special issue belongs to the Section Medicinal Chemistry)

Molecular Assembly and Crystal Structure

edited by

Ting Wang

and

Xin Huang

submission deadline 30 Jun 2027 | Viewed by 64 | Submission Open

Keywords: molecular assembly; crystal structure; molecular packing evolution; structure–property relationship; supramolecular self-assembly; crystallization mechanism; noncovalent interactions

(This special issue belongs to the Section Molecular Structure)

Hydrogels: Molecular Design, Dynamic Networks and Emerging Applications

edited by

Lei Wang

and Hong Zhang

submission deadline 30 Jun 2027 | Viewed by 58 | Submission Open

Keywords: hydrogels; molecular design; dynamic networks; stimuli-responsive materials; tissue adhesion; drug delivery; food preservation; environmental applications

(This special issue belongs to the Section Materials Chemistry)

Predicting Optical and Electromagnetic Properties in Complex Molecular Systems

edited by

Francesco Ferdinando Summa

and

Alessandro Landi

submission deadline 30 Jun 2027 | Viewed by 51 | Submission Open

Keywords: optical properties; spectroscopy (NMR, CD, UV-Vis); induced current density; nonlinear optics; electronic structure methods; molecular modeling

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

Alkaloids: Chemistry and Biological Activity

edited by Changxing Qi

submission deadline 30 Jun 2027 | Viewed by 30 | Submission Open

Keywords: alkaloids; natural products; isolation and structure elucidation; biosynthesis; structural modification; pharmacological activity; structure–activity relationship

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

Emerging Materials and Chemistry for Next-Generation Batteries

edited by Ting He and Lu Chen

submission deadline 30 Jun 2027 | Viewed by 3 | Submission Open

Keywords: next-generation batteries; emerging electrode materials; battery chemistry; electrolytes; interfacial chemistry; electrochemical kinetics; energy-storage mechanisms; operando characterization; computational modeling; sustainable energy storage

(This special issue belongs to the Section Electrochemistry)

Research Progress and Application of Natural Compounds—3rd Edition

edited by

Claudiu N. Lungu

and

Ionel Mangalagiu

submission deadline 30 Jun 2027 | Submission Open

Keywords: natural products; primary and secondary metabolites; bioactive compounds; bioactive peptides; anticancer natural products; flavonoids; drug design

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

Pharmacological, Metabolic and Toxicological Profiling of Xenobiotics

edited by Yantong Sun and

Li Ren

submission deadline 1 Jul 2027 | Viewed by 74 | Submission Open

Keywords: xenobiotics; natural products; pharmacology; toxicity; metabolites; gut microbiota; pharmacokinetics

(This special issue belongs to the Section Medicinal Chemistry)

Molecular Approaches to Drug Design: From Target Identification to Delivery

edited by

Michio Kurosu

submission deadline 31 Jul 2027 | 2 articles | Viewed by 5117 | Submission Open

Keywords: drug design; target identification; drug delivery; protein-based therapeutics; targeted therapy

(This special issue belongs to the Section Medicinal Chemistry)

Advanced Nanomaterials for Clean Energy Utilization and Pollution Control

edited by Xianglin Zhu

submission deadline 31 Jul 2027 | 1 articles | Viewed by 386 | Submission Open

Keywords: photocatalysis; hydrogen energy; CO2 reduction; advanced oxidation processes; nanomaterials; environmental remediation; energy conversion

(This special issue belongs to the Section Materials Chemistry)

Novel Biochemical Processes for Treatment and Valorization of Wastes and Biomass—Second Edition

edited by

Georgia Antonopoulou

and Michail Fountoulakis

submission deadline 31 Jul 2027 | Viewed by 384 | Submission Open

Keywords: waste/biomass; valorization; biochemical processing; feedstocks; biocatalysts; biochemical approach

(This special issue belongs to the Section Green Chemistry)

Molecular and Supramolecular Thermodynamics

edited by

Vladislav Tomisic

Josip Pozar

and

Andrea Usenik

submission deadline 31 Jul 2027 | 1 articles | Viewed by 119 | Submission Open

Keywords: chemical thermodynamics; supramolecular chemistry; non-covalent interactions; host–guest chemistry; molecular recognition; self-assembly; biomolecular interactions; solution thermodynamics; calorimetry; computational thermodynamics

(This special issue belongs to the Section Physical Chemistry)

ECSOC-30

edited by

Julio A. Seijas Vázquez

submission deadline 31 Jul 2027 | Viewed by 67 | Submission Open

Keywords: bioorganic chemistry; medicinal chemistry; natural products; organic synthesis; physical organic chemistry; supramolecular chemistry; polymer

(This special issue belongs to the Section Organic Chemistry)

Low-Dimensional Materials for Energy Applications

edited by

Yongzheng Fang

submission deadline 31 Jul 2027 | Viewed by 47 | Submission Open

Keywords: electrochemical energy storage and conversion; batteries; supercapacitors; electrocatalysis; nanomaterials

(This special issue belongs to the Section Materials Chemistry)

Advances in Chemical Analysis Procedures (Part III): Future Trends in Reducing the Environmental Impact

edited by

and Fotouh Rashed

submission deadline 31 Aug 2027 | 1 articles | Viewed by 1379 | Submission Open

Keywords: green approaches; analytical chemistry; instrumental analysis; sample preparation; quantitative analysis; AI; tools; metrics

(This special issue belongs to the Section Analytical Chemistry)

Advanced Materials for Carbon Dioxide Capture, Separation, Utilization and Storage

edited by

Reyna Ojeda-López

and

Enrique Vilarrasa García

submission deadline 31 Aug 2027 | Viewed by 59 | Submission Open

Keywords: carbon dioxide capture; carbon capture, utilization, and storage (CCUS); gas separation; adsorption; porous materials; carbon-based materials; catalysis; surface functionalization; membranes; direct air capture (DAC); carbon dioxide utilization; computational modeling; machine learning; sustainability

(This special issue belongs to the Section Materials Chemistry)

AI and Molecular Modeling for Drug Discovery, Repurposing and Therapeutics

edited by

John Zhang

and

Nithyadevi Duraisamy

submission deadline 31 Aug 2027 | Viewed by 20 | Submission Open

Keywords: artificial intelligence; machine learning; deep learning; molecular dynamics; molecular docking; structure-based drug design; virtual screening; pharmacophore modeling; ADMET prediction; drug repurposing; binding affinity prediction; generative drug design

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

Applications of Natural Extracts in Cosmetic Chemistry

edited by

Chang-Gu Hyun

submission deadline 31 Aug 2027 | Viewed by 11 | Submission Open

Keywords: natural extracts; natural products; cosmetic ingredients; microbial metabolites; extracellular vesicles and exosomes; PDRN; hair growth and skin disorders; AI-assisted bioactive discovery

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

Imatinib (Glivec or Gleevec) and Other Anticancer Agents: Commemorative Issue in Honor of Dr. Jürg Zimmermann on the Occasion of His 70th Anniversary

edited by

and

submission deadline 31 Aug 2027 | Viewed by 11 | Submission Open

Keywords: Imatinib (Glivec or Gleevec); targeted cancer therapy; kinase inhibitors; small-molecule drugs; small-molecule anticancer agents; structure-based drug discovery; computational drug design; lead optimization; targeted protein degradation; molecular glues; protein–protein interaction modulators; medicinal chemistry; natural compound derivatives

(This special issue belongs to the Section Medicinal Chemistry)

Biopolymer Antimicrobials: Structure and Activity

edited by

Misu Moscovici

submission deadline 31 Aug 2027 | Viewed by 8 | Submission Open

Keywords: biopolymers; composites; antimicrobial activity; structure–activity relationships; biomedical applications

(This special issue belongs to the Section Macromolecular Chemistry)

Exploring the Advanced Green Solvents: From Molecular Design and Thermodynamics to Sustainable Separation Processes

edited by

Dorota Warmińska

and

Iwona Cichowska-Kopczyńska

submission deadline 30 Nov 2027 | Viewed by 37 | Submission Open

Keywords: deep eutectic solvents; green solvents; molecular design; thermodynamic properties; physicochemical characterization; sustainable separation processes; carbon dioxide capture; drug solubility enhancement

(This special issue belongs to the Section Molecular Liquids)

Advances in Nanoparticulate Drug Delivery Systems for Targeted Therapy

edited by

Marta Slavkova

and

Aleksandar Shkondrov

submission deadline 31 Dec 2027 | 1 articles | Viewed by 2034 | Submission Open

Keywords: nanocarriers; green synthesis; surface functionalization; stimulus-responsive systems; enhanced permeation and retention (EPR) effect; cell-membrane coating; ligand–receptor interactions; small-molecule ligands; biocompatibility; precision medicine

(This special issue belongs to the Section Nanochemistry)

Advances in Electrocatalysis and Photocatalysis for Energy and Environment

edited by Robson Rocha

submission deadline 31 Dec 2027 | Viewed by 58 | Submission Open

Keywords: electrochemical materials; photoredox reactions; photo-assisted processes; electrochemical processes; nanocomposites; semiconductors

(This special issue belongs to the Section Electrochemistry)

(Mass Spectrometric) Non Target Screening—Techniques and Strategies: 3rd Edition

edited by

Thomas Letzel

submission deadline 31 Dec 2027 | Viewed by 23 | Submission Open

Keywords: mass spectrometric non-target screening (NTS); NTS workflows; NTS strategies; NTS techniques (separation, ionization, detection); HPLC; SFC; GC; CE; HRMS; MS/MS; NTS software solutions; NTS open access software; NTS data processing pipelines; NTS data evaluation; NTS and quality management

(This special issue belongs to the Section Analytical Chemistry)

Bioactive Compounds from Roots, Stems, Leaves, Flowers, Fruits, and Seeds—3rd Edition

edited by