Crystal Engineering of Pharmaceutical Co-crystals

2006 ◽  
pp. 25-49 ◽  
Author(s):  
Peddy Vishweshwar ◽  
Jennifer A. McMahon ◽  
Michael J. Zaworotko
Keyword(s):  
Crystal Engineering

Template mediated crystal engineering

1994 ◽  
Vol 52 ◽  
pp. 480-481
Author(s):  
Brigid R. Heywood ◽  
S. Champ
Keyword(s):  
Crystal Engineering ◽  
Electrostatic Interactions ◽  
Alkyl Chain ◽  
Crystallographic Axis ◽  
Two Dimensional ◽  
Engineering Process ◽  
Solution Interface ◽  
Extensive Program ◽  
Geometric Homology ◽  
Long Alkyl Chain

Recent work on the crystallisation of inorganic crystals under compressed monomolecular surfactant films has shown that two dimensional templates can be used to promote the oriented nucleation of solids. When a suitable long alkyl chain surfactant is cast on the crystallisation media a monodispersied population of crystals forms exclusively at the monolayer/solution interface. Each crystal is aligned with a specific crystallographic axis perpendicular to the plane of the monolayer suggesting that nucleation is facilitated by recognition events between the nascent inorganic solid and the organic template.For example, monolayers of the long alkyl chain surfactant, stearic acid will promote the oriented nucleation of the calcium carbonate polymorph, calcite, on the (100) face, whereas compressed monolayers of n-eicosyl sulphate will induce calcite nucleation on the (001) face, (Figure 1 & 2). An extensive program of research has confirmed the general principle that molecular recognition events at the interface (including electrostatic interactions, geometric homology, stereochemical complementarity) can be used to promote the crystal engineering process.

The Simplest Patterns of Interpenetrated Honeycomb Layers – Counter examples to the Minimal Transitivity Principle?

2018 ◽  
Author(s):  
Igor Baburin
Keyword(s):  
Crystal Engineering ◽  
Structural Chemistry ◽  
Broad Context ◽  
Rigorous Derivation ◽  
New Approach

The paper calls attention to the most symmetric interpenetration patterns of honeycomb layers. To the best of my knowledge, such patterns remained unknown so far. In my contribution a rigorous derivation of such patterns is given that makes use of a new approach to interpenetrating nets. The results are presented in a broad context of structural chemistry and crystal engineering.

Crystal Engineering of Bi2WO6 to Polar Aurivillius-Phase Oxyhalides

2019 ◽  
Author(s):  
Kazuki Morita ◽  
Ji-Sang Park ◽  
Sunghyun Kim ◽  
Kenji Yasuoka ◽  
Aron Walsh
Keyword(s):  
Photocatalytic Activity ◽  
Crystal Engineering ◽  
First Principles ◽  
Parent Compound ◽  
Aurivillius Phase ◽  
Aurivillius Phases ◽  
Charge Neutrality ◽  
Bismuth Oxides ◽  
Structure Surface ◽  
Electric Dipoles

The Aurivillius phases of complex bismuth oxides have attracted considerable attention due to their lattice polarization (ferroelectricity) and photocatalytic activity. We report a first-principles exploration of Bi<sub>2</sub>WO<sub>6</sub> and the replacement of W<sup>6+</sup> by pentavalent (Nb<sup>5+</sup>, Ta<sup>5+</sup>) and tetravalent (Ti<sup>4+</sup>, Sn<sup>4+</sup>) ions, with charge neutrality maintained by the formation of a mixed-anion oxyhalide sublattice. We find that Bi<sub>2</sub>SnO<sub>4</sub>F<sub>2</sub> is thermodynamically unstable, in contrast to Bi<sub>2</sub>TaO<sub>5</sub>F, Bi<sub>2</sub>NbO<sub>5</sub>F and Bi<sub>2</sub>TiO<sub>4</sub>F<sub>2</sub>. The electric dipoles introduced by chemical substitutions in the parent compound are found to suppress the spontaneous polarization from 61.55 μC/cm<sup>2</sup> to below 15.50 μC/cm<sup>2</sup>. Analysis of the trends in electronic structure, surface structure, and ionization potentials are reported. This family of materials can be further extended with control of layer thicknesses and choice of compensating halide species.<br>

Amorphous and Crystalline Particulates: Challenges and Perspectives in Drug Delivery

2017 ◽  
Vol 23 (3) ◽  
pp. 350-361 ◽  
Author(s):  
Hisham Al-Obaidi ◽  
Mridul Majumder ◽  
Fiza Bari
Keyword(s):  
Crystal Engineering ◽  
Drug Carrier ◽  
Solid Dispersions ◽  
Chemical Properties ◽  
Pharmaceutical Product ◽  
Water Soluble ◽  
Amorphous Form ◽  
Physico Chemical ◽  
Water Soluble Drugs ◽  
Amorphous Drug

Crystalline and amorphous dispersions have been the focus of academic and industrial research due to their potential role in formulating poorly water-soluble drugs. This review looks at the progress made starting with crystalline carriers in the form of eutectics moving towards more complex crystalline mixtures. It also covers using glassy polymers to maintain the drug as amorphous exhibiting higher energy and entropy. However, the amorphous form tends to recrystallize on storage, which limits the benefits of this approach. Specific interactions between the drug and the polymer may retard this spontaneous conversion of the amorphous drug. Some studies have shown that it is possible to maintain the drug in the amorphous form for extended periods of time. For the drug and the polymer to form a stable mixture they have to be miscible on a molecular basis. Another form of solid dispersions is pharmaceutical co-crystals, for which research has focused on understanding the chemistry, crystal engineering and physico-chemical properties. USFDA has issued a guidance in April 2013 suggesting that the co-crystals as a pharmaceutical product may be a reality; but just not yet! While some of the research is still oriented towards application of these carriers, understanding the mechanism by which drug-carrier miscibility occurs is also covered. Within this context is the use of thermodynamic models such as Flory-Huggins model with some examples of studies used to predict miscibility.

Pharmaceutical Co-Crystals - Design, Development and Applications

2020 ◽  
Vol 10 (3) ◽  
pp. 169-184
Author(s):  
Rachna Anand ◽  
Arun Kumar ◽  
Arun Nanda
Keyword(s):  
Physicochemical Properties ◽  
Crystal Engineering ◽  
Pharmacological Action ◽  
Physicochemical Characteristics ◽  
Research Area ◽  
Dissolution Profile ◽  
Design Development ◽  
Drug Molecule ◽  
Wide Range ◽  
Major Factors

Background: Solubility and dissolution profile are the major factors which directly affect the biological activity of a drug and these factors are governed by the physicochemical properties of the drug. Crystal engineering is a newer and promising approach to improve physicochemical characteristics of a drug without any change in its pharmacological action through a selection of a wide range of easily available crystal formers. Objective: The goal of this review is to summarize the importance of crystal engineering in improving the physicochemical properties of a drug, methods of design, development, and applications of cocrystals along with future trends in research of pharmaceutical co-crystals. Co-crystallization can also be carried out for the molecules which lack ionizable functional groups, unlike salts which require ionizable groups. Conclusion: Co-crystals is an interesting and promising research area amongst pharmaceutical scientists to fine-tune the physicochemical properties of drug materials. Co-crystallization can be a tool to increase the lifecycle of an older drug molecule. Crystal engineering carries the potential of being an advantageous technique than any other approach used in the pharmaceutical industry. Crystal engineering offers a plethora of biopharmaceutical and physicochemical enhancements to a drug molecule without the need of any pharmacological change in the drug.

scholarly journals Trapping liquid drugs inside crystals

2014 ◽  
Vol 70 (a1) ◽  
pp. C984-C984
Author(s):  
Alessia Bacchi ◽  
Davide Capucci ◽  
Paolo Pelagatti
Keyword(s):  
Human Health ◽  
Crystal Engineering ◽  
Room Temperature ◽  
The Body ◽  
New Materials ◽  
Active Molecule ◽  
Crystalline Materials ◽  
Pharmaceutical Ingredients ◽  
Solid Dosage ◽  
Intellectual Properties

The objective of this work is to embed liquid or volatile pharmaceuticals inside crystalline materials, in order to tune their delivery properties in medicine or agrochemistry, and to explore new regulatory and intellectual properties issues. Liquid or volatile formulations of active pharmaceutical ingredients (APIs) are intrinsically less stable and durable than solid forms; in fact most drugs are formulated as solid dosage because they tend to be stable, reproducible, and amenable to purification. Most drugs and agrochemicals are manufactured and distributed as crystalline materials, and their action involves the delivery of the active molecule by a solubilization process either in the body or on the environment. However some important compounds for the human health or for the environment occur as liquids at room temperature. The formation of co-crystals has been demonstrated as a means of tuning solubility properties of solid phases, and therefore it is widely investigated by companies and by solid state scientists especially in the fields of pharmaceuticals, agrochemicals, pigments, dyestuffs, foods, and explosives. In spite of this extremely high interest towards co-crystallization as a tool to alter solubility, practically no emphasis has been paid to using it as a means to stabilize volatile or labile or low-melting products. In this work we trap and stabilize volatile and liquid APIs and agrochemicals in crystalline matrices by engineering suitable co-crystals. These new materials alter the physic state of the active ingredients allowing to expand the phase space accessible to manufacturing and delivery. We have defined a benchmark of molecules relevant to human health and environment that have been combined with suitable partners according to the well known methods of crystal engineering in order to obtain cocrystals. The first successful results will be discussed; the Figure shows a cocrystal of propofol, a worldwide use anesthetic.

scholarly journals Crystal Engineering Approach for Fabrication of Inverted Perovskite Solar Cell in Ambient Conditions

Energies ◽  
2021 ◽  
Vol 14 (6) ◽  
pp. 1751
Author(s):  
Inga Ermanova ◽  
Narges Yaghoobi Nia ◽  
Enrico Lamanna ◽  
Elisabetta Di Bartolomeo ◽  
Evgeny Kolesnikov ◽  
...  
Keyword(s):  
Solar Cell ◽  
Crystal Engineering ◽  
High Performance ◽  
Perovskite Solar Cells ◽  
Perovskite Solar Cell ◽  
Layer By Layer ◽  
Ambient Conditions ◽  
Sequential Method ◽  
Engineering Approach ◽  
Hole Transporting

In this paper, we demonstrate the high potentialities of pristine single-cation and mixed cation/anion perovskite solar cells (PSC) fabricated by sequential method deposition in p-i-n planar architecture (ITO/NiOX/Perovskite/PCBM/BCP/Ag) in ambient conditions. We applied the crystal engineering approach for perovskite deposition to control the quality and crystallinity of the light-harvesting film. The formation of a full converted and uniform perovskite absorber layer from poriferous pre-film on a planar hole transporting layer (HTL) is one of the crucial factors for the fabrication of high-performance PSCs. We show that the in-air sequential deposited MAPbI3-based PSCs on planar nickel oxide (NiOX) permitted to obtain a Power Conversion Efficiency (PCE) exceeding 14% while the (FA,MA,Cs)Pb(I,Br)3-based PSC achieved 15.6%. In this paper we also compared the influence of transporting layers on the cell performance by testing material depositions quantity and thickness (for hole transporting layer), and conditions of deposition processes (for electron transporting layer). Moreover, we optimized second step of perovskite deposition by varying the dipping time of substrates into the MA(I,Br) solution. We have shown that the layer by layer deposition of the NiOx is the key point to improve the efficiency for inverted perovskite solar cell out of glove-box using sequential deposition method, increasing the relative efficiency of +26% with respect to reference cells.

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