Design and Evaluation of Pharmaceutical Co-Crystallization: Integration of Structural Analysis and Pharmacodynamic Assessment

Dear Colleagues,

We are pleased to invite you to contribute to this Special Issue focusing on the rapidly evolving field of pharmaceutical co-crystallization. Co-crystallization has emerged as a transformative approach in pharmaceutical development, offering unprecedented opportunities to enhance drug solubility, stability, and bioavailability without altering the active pharmaceutical ingredient's molecular structure. The integration of advanced structural analysis techniques with comprehensive pharmacodynamic assessment represents a paradigm shift toward rational drug design. This multidisciplinary approach combines crystallographic insights, computational modeling, and biological evaluation to optimize therapeutic outcomes. As regulatory agencies increasingly recognize co-crystalline materials (including cocrystals, salts, and other crystalline forms) as distinct pharmaceutical entities, there is an urgent need for systematic methodologies that bridge structural understanding with pharmaceutical activity and clinical performance, making this research area critically important for advancing pharmaceutical sciences.

This Special Issue aims to showcase cutting-edge research that integrates structural characterization with pharmacodynamic evaluation in pharmaceutical co-crystal development. The scope perfectly aligns with Pharmaceutics' mission to advance drug delivery and pharmaceutical technology through interdisciplinary approaches. We seek to establish a comprehensive knowledge base that connects molecular-level structural insights with macroscopic therapeutic performance, addressing the critical gap between fundamental crystallographic research and clinical application. The Special Issue will serve as a platform for researchers to share innovative methodologies, novel analytical techniques, and breakthrough discoveries that advance our understanding of structure–property–performance relationships in co-crystalline systems. By fostering collaboration between crystallographers, pharmaceutical scientists, and clinicians, this collection will drive the field toward more predictive and efficient co-crystal design strategies.

In this Special Issue, original research articles and reviews are welcome. Research areas may include (but not limited to) the following:

• Rational Co-crystal Design: Computational screening, machine learning approaches, and predictive modeling
• Advanced Structural Characterization: Single-crystal X-ray diffraction, powder diffraction, solid-state NMR, and thermal analysis
• Structure–Property Relationships: Correlation between crystal packing and physicochemical properties
• Pharmacokinetic and Pharmacodynamic Studies: In vitro/in vivo evaluation, bioavailability enhancement, and therapeutic efficacy
• Novel Co-crystal Systems: Multi-component crystals, ionic co-crystals, and hybrid materials
• Analytical Method Development: Characterization techniques, stability assessment, and polymorphism studies
• Case Studies: Successful co-crystal formulations and their clinical translation
• Emerging Technologies: Continuous manufacturing, 3D printing, and pharmaceutical applications

We look forward to receiving your contributions.

Dr. Dezhi Yang
Dr. Li Zhang
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Pharmaceutics is an international peer-reviewed open access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2900 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

• pharmaceutical co-crystals
• structural analysis
• pharmacodynamic assessment
• crystal engineering
• drug solubility enhancement
• structure–property relationships
• computational screening
• bioavailability
• solid-state characterization
• rational drug design