Supramolecular Synthons in Crystal Engineering of Pharmaceutical Properties

Ashwini K. Nangia (Uni of Hyderabad, School of Chemistry, India)

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English

CRC Press
01 October 2024

Medical research; Pharmacology; Organic chemistry; Pharmaceutical technology

Series: xx xx

This comprehensive resource skillfully consolidates crystal engineering, the design of organic solids, and supramolecular synthons (i.e., structural hydrogen bond units) to achieve desired pharmaceutical properties, including solubility, dissolution, bioavailability, permeability, particle size, tableting, hydration, and mechanical strength. Covering 30 years of crystal engineering developments and pharmaceutical applications, this book will be a single and complete resource for supramolecular and structural chemists, the crystal engineering community, pharmaceutical scientists, and industrial researchers.

Key Features

Covers the fundamentals of crystal engineering and supramolecular synthons. Details the challenges of low solubility and low permeability facing oral drug formulations. Explains how heterosynthons provide a rational approach to address and implement solutions. Provides case studies from academic and industrial labs to walk the reader through the actual steps. Explores developments in the scale up and manufacture of crystal forms in pharmaceutical industry.

By: Ashwini K. Nangia (Uni of Hyderabad School of Chemistry India)
Imprint: CRC Press
Country of Publication: United Kingdom
Dimensions: Height: 234mm, Width: 156mm,
Weight: 526g
ISBN: 9781032196114
ISBN 10: 1032196114
Series: xx xx
Pages: 182
Publication Date: 01 October 2024
Audience: College/higher education , Professional and scholarly , Primary , Undergraduate
Format: Hardback
Publisher's Status: Active

Chapter 1 Introduction to Supramolecular Chemistry and Crystal Engineering 1.1 Introduction 1.2 Organic synthesis 1.3 Supramolecular chemistry 1.4 Crystal engineering 1.5 Hydrogen bonding 1.6 Space groups 1.7 Summary conclusions 1.8 References 1.9 Questions and thoughts 1.10 Additional reading Chapter 2 Crystal Engineering, Supramolecular Synthons, and Cocrystal Design 2.1 Introduction 2.2 Supramolecular synthons 2.3 Crystal engineering of pharmaceutical cocrystals 2.3.1 Cocrystals 2.3.2 Pharmaceutical cocrystals 2.4 Cocrystal design approaches 2.4.1 Hydrogen bond synthons 2.4.2 ΔpKa rule 2.4.3 Computational methods 2.4.4 Molecular electrostatic potential surface energy 2.4.5 Hansen solubility parameter 2.5 Summary conclusions 2.6 References 2.7 Questions and thoughts Chapter 3 Pharmaceutical Solid-State Forms 3.1 Introduction 3.2 Pharmaceutical multi-component crystals 3.2.1 Drug salts and pharmaceutical cocrystals 3.2.2 Pharmaceutical cocrystals via crystal engineering 3.2.3 Coamorphous solids 3.2.4 Solid solutions and eutectics 3.2.5 Ionic liquids 3.2.6 Ionic cocrystals 3.2.7 Nanocrystalline drugs 3.2.8 Supramolecular gels of drugs 3.2.9 Salt−cocrystal continuum or hybrid quasi-state of proton 3.2.10 Cocrystal polymorphs 3.2.11 Ternary and higher organic cocrystals 3.3 Summary conclusions 3.4 References 3.5 Questions and thoughts Chapter 4 Design and Methodology of Pharmaceutical Cocrystals 4.1 Introduction 4.2 Complementarity between API and coformer 4.3 Preparation methods of cocrystals 4.3.1 Spray drying 4.3.2 Freeze drying 4.3.3 Hot melt extrusion 4.3.4 Rotary evaporator method 4.3.5 Vapor-assisted tumbling 4.4 Drug−drug cocrystals 4.5 Drug−nutraceutical cocrystals 4.6 Ternary and higher order cocrystals 4.7 Cocrystals of different stoichiometry 4.8 Zwitterionic cocrystals 4.9 Halogen-bonded pharmaceutical cocrystals 4.10 Characterization methods of cocrystals 4.11 Summary conclusions 4.12 References 4.13 Questions and thoughts Chapter 5 Applications of Pharmaceutical Cocrystals 5.1 Introduction 5.2 Bioavailability improvement 5.3 Hydration stability 5.4 Chemical degradation stability 5.5 Tableting 5.6 Mechanical properties 5.7 Phase diagram and solubility measurements 5.8 Permeability and plasma concentration 5.9 Spring and Parachute model 5.10 Summary conclusions 5.11 References 5.12 Questions and thoughts Chapter 6 Continuous Manufacturing of Cocrystals and Salts 6.1 Introduction 6.2 Batch and flow chemistry 6.3 Flow chemistry and pharmaceutical cocrystals manufacturing 6.4 Case studies of pharmaceutical cocrystals and salts 6.5 Continuous process technologies 6.6 Flow guide for the synthetic chemist 6.7 Summary conclusions 6.8 References 6.9 Questions and thoughts Chapter 7 Commercial Outlook of Pharmaceutical Cocrystals 7.1 Introduction 7.2 Present status 7.3 Patenting and regulatory aspects 7.4 Entresto® drug-drug cocrystal salt 7.5 Seglentis® US-FDA approval 7.6 Summary conclusions 7.7 References 7.8 Questions and thoughts Chapter 8 Controlling Polymorphism 8.1 Introduction 8.2 Definition and importance 8.3 Polymorphism and cocrystallization 8.4 Tailored additives to control crystal size and morphology 8.5 Summary conclusions 8.6 References 8.7 Questions and thoughts Chapter 9 Supramolecular Heterosynthon in High Bioavailability Drugs 9.1 Introduction 9.2 Common heterosynthons in drugs 9.3 Heterosynthon model for high bioavailability drugs 9.4 Models for permeability enhancement 9.5 Cocrystal drugs beyond the Rule of 5 9.6 Improving cell penetration by atom replacement 9.7 Summary conclusions 9.9 Questions and thoughts Chapter 10 Other Applications of Cocrystals 10.1 Introduction 10.2 Property engineering 10.3 Mechanochemistry 10.4 Energetic cocrystals 10.5 Summary conclusions 10.6 References 10.7 Questions and thoughts Chapter 11 AI ML ChatGPT in Chemistry 11.1 Introduction 11.2 Retrosynthetic reaction prediction 11.3 Medicinal molecules 11.4 MOFs and inorganic materials 11.5 Cocrystals 11.6 Summary conclusions 11.7 References 11.8 Questions and thoughts Chapter 12 3D Electron Diffraction 12.1 Introduction 12.2 Advantages of ED 12.3 Resurgence of ED 12.4 New pharmaceutical challenges solved by ED 12.5 Summary conclusions 12.6 References 12.7 Questions and thoughts Chapter 13 Challenges, Conclusions, and Future Directions 13.1 Introduction 13.2 Carboxamide−pyridine-N-oxide heterosynthon 13.3 Browsing the literature 13.4 Challenges in pharmaceutical cocrystal technology 13.5 Conclusions 13.6 References 13.7 Suggested reading Index

Ashwini Nangia (born 1960) is a senior professor of chemistry at the University of Hyderabad, India. He completed his MSc from Indian Institute of Technology Kanpur (1983) and PhD from Yale University (1988). He joined the University of Hyderabad in 1989 and was promoted to professor in 2002 and to senior professor in 2019. His research interests in crystal engineering include polymorphs, cocrystals, salts, eutectics, and amorphous forms of drugs and pharmaceuticals. He has authored more than 350 research publications, with over 18,000 citations and an h-index of 70. He is a fellow of the three premier National Science Academies of India and Royal Society of Chemistry, London. He is a recipient of the prestigious JC Bose National Fellowship. He was director of Council of Scientific and Industrial Research–National Chemical Laboratory, Pune from March 2016 to November 2020, during which time he diversified his interests to flow chemistry and process intensification in crystallization.

Reviews for Supramolecular Synthons in Crystal Engineering of Pharmaceutical Properties

"""A continuous flow of ideas, activities, and applications. The author, who has worked with supramolecular synthons for close on three decades, tells the story admirably. This book, full of facts and figures, will be important for researchers in both academic and corporate worlds, for both novitiates and experts."" Gautam R. Desiraju, Indian Institute of Science, India ""Crystal Engineering is playing an increasingly important role in the development of active pharmaceutical ingredients. Being able to develop methods to prepare co-crystals and supramolecular complexes with desired properties is a key goal. This volume presents beginners in the field and researchers the information needed to work in this important area."" Allan S. Myerson, Massachusetts Institute of Technology, USA ""Ashwini Nangia’s book on fundamentals and advanced research aspects of an extremely active area of pharmaceutical science, namely that of the design, preparation, characterization, and evaluation of the properties of crystalline forms of active ingredients. Anyone interested in crystal engineering applied to pharmaceutical compounds should read this book."" Dario Braga, Università di Bologna and PolyCrystalLine, Italy ""The understanding and control of active ingredient solid form in pharmaceutical drug products has never been more important. This timely and useful book takes a holistic approach to crystal structure prediction and control and shows the importance of crystal engineering throughout the pharmaceutical product design and manufacturing process. The book ranges from the fundamental understanding of the organic solid state through modern strategies to screen and control crystal and particle properties and even includes very recent developments in the role generative AI can play in the pharmaceutical space. Nangia is one of the leaders in the development of solid form control strategies and this book is required reading for industry professionals, students, and researchers irrespective of their level of experience in pharmaceutical solids."" Jonathan W. Steed, Durham University, UK and Editor-in-Chief, Crystal Growth Design ""This book is an excellent primer to introduce students and professionals to the topic of cocrystals, with a nice historical overview, leading to design through supramolecular concepts, property optimization for performance, and scale up of cocrystal syntheses. I found the book to be a very readable compilation and the many excellent examples drive home the considerable progress that has been made in recent decades to translate supramolecular chemistry concepts to real world applications."" Susan M. Reutzel-Edens, Eli Lilly and SuRE Pharma Consulting, USA ""Prof. Nangia has produced an excellent text for both engaging the interest of and providing early direction to those interested in the emerging area of using crystal engineering to develop improved pharmaceuticals. There is enough meat to provide sound understanding of what has led to the current state-of-the-art and enough projection of how crystal engineering may revolutionize pharmaceuticals to pique interest and provide motivation to dig deeper. It is worth reading for those already working in the field, but I would heartily suggest the book to new investigators looking to make a big scientific impact."" Robin D. Rogers, University of Alabama, USA and Founding Editor-in-Chief, Crystal Growth Design"