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Hydrogen bonding in the crystalline stateHayward, Owen David January 2001 (has links)
No description available.
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Crystal Engineering of Nutraceutical CocrystalsAboarayes, Dalia A 17 July 2009 (has links)
The work presented herein focus upon crystal engineering of nutraceutical cocrystals. Cocrystals are considered unique solid dosage form which has many advantages over other traditionally known solid forms. Furthermore, cocrystals have proven to improve stability, solubility and bioavailability of Active Pharmaceutical Ingredient (API) as shown in the case of carbamazepine and other APIs in previous studies.
Crystal engineering is commonly used to design new solid forms based on the bases of supramolecular chemistry. In this study, crystal engineering based on intensive Cambridge Structural Database (CSD) analysis used to predict and design new cocrystals of targeted nutraceuticals. Two nutraceuticals were selected for this study; resveratrol and citric acid. The rationale behind selecting resveratrol was to improve its solubility and, accordingly, bioavailability. On the other hand, citric acid is known as a highly soluble and safe nutraceutical, and thus it can be used as a coformer. Five new cocrystals were prepared and characterized using a variety of techniques that include single crystal X-ray diffraction (XRD), powder X-ray diffraction (PXRD), differential scanning calorimetry (DSC), FT-IR, and thermo-gravimetric analysis (TGA). Most of the reported cocrystals were obtained using different techniques; solvent slow evaporation, mechanichemical approach, slurry, and from melt. Moreover, dissolution test has been performed on resveratrol and two of its cocrystals, using UV-vis spectrophotometer, where the data demonstrate that through cocrystallization with different cocrystal formers, solubility of resveratrol could be greatly modified, and further controlled.
The polymorphism phenomenon is encountered, and accordingly addressed, herein where four novel polymorphs were obtained during cocrystallization attempts. Polymorphism has a significant importance in industry, in general, and in pharmaceutical industry, in particular, due to the vast differences in physical properties of polymorphs. Furthermore, the study of polymorphism provides valuable information essential to understand how different crystal forms are attained.
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Proton location in acid center dot center dot center dot pyridine hydrogen bonds of multi-component crystalsSeaton, Colin C. 17 April 2014 (has links)
No / The design of new functional crystalline materials requires an understanding of the factors that control salt and co-crystal formation. These states often only differ in the location of the proton and are influenced by chemical and crystallographic factors. The interaction between a carboxylic acid and a pyridine is a frequently used supramolecular synthon in crystal engineering which can exist as either a co-crystal (CO2H center dot center dot center dot N) or salt (CO2-center dot center dot center dot HN+). The results of a Cambridge Structure Database search indicate that the nature of the functional groups on the pyridine play a stronger role in selection of the phase than those of the acid. However, the nature of the local hydrogen bonding of the interaction also adjusts the potential for proton transfer. This was demonstrated by ab initio modelling of the energy landscape for binary and ternary co-crystals by inclusion of varying components of the local environment.
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Investigating intermolecular interactions motifs in ammonium carboxylate saltsOdendal, James Arthur 12 1900 (has links)
Thesis (MSc (Chemistry and Polymer Science))--University of Stellenbosch, 2009. / ENGLISH ABSTRACT:
This thesis reports an in-depth investigation of the intermolecular interaction motifs in
secondary, primary and ammonium carboxylate salts. The investigation was
conducted using the Cambridge Structural Database (CSD), together with a systematic
steric-specific experimental study.
The tendency in the literature has been to analyse organic salt crystal structures in
terms of hydrogen bonding patterns, almost ignoring cation-anion interactions. This
study focuses on the cation-anion interactions in secondary, primary and ammonium
carboxylate salts, which have a direct effect on the formation of specific structural
motifs. The ideas of ring-stacking and ring-laddering, which arise from the tendency
of cations and anions to arrange themselves so as to maximise electrostatic
interactions, have been applied to ammonium carboxylate salts.
An extensive survey of organic ammonium carboxylate salt structures in the CSD has
been carried out. The structural motifs in ammonium carboxylates were investigated,
and a set of predictive rules for the pattern of intermolecular interactions in these salts
was developed. Using these results, the formation of ring-stacking or ring-laddering in
primary ammonium carboxylate salts can be predicted. The results from the CSD
survey are discussed in Chapter 3.
An experimental study has been carried out, which complements the results obtained
from the CSD survey. The experimental study formed 19 novel ammonium
carboxylate salts, of which 2 formed hydrates and 2 co-crystals of salts. The
experimental results confirm what was found in the CSD survey, and this is discussed
in Chapter 4.
This study has found that the principle of ring-stacking and ring-laddering can be
applied in a general form to the crystal structures of organic ammonium carboxylate
salts. The size of the cation and the anion in these salts has a significant effect on the
formation of structural motifs in the solid state. Interactions between cation and anion
substituents also play an important role in the formation of particular structural motifs
in ammonium carboxylate salts. / AFRIKAANSE OPSOMMING:
In hierdie tesis word die intermolekulêre interaksie motiewe in die sekondêre, primêre
en ammonium karbosilaat soute in-diepte ondersoek. Die studie is gedoen met behulp
van die Cambridge Strukturele Databasis (CSD), saam met ‟n sistematiese steriesspesifieke
eksperimentele studie.
Die neiging in die literatuur is om organiese sout kristal strukture in terme van
waterstofbindings patrone te analiseer sonder om katioon-anioon interaksies in ag te
neem. Die studie fokus juis op hierdie katioon-anioon interaksies tussen sekondêre,
primêre en ammonium karbosilaat soute wat ‟n direkte effek het op die vorming van
spesifieke strukturele motiewe naamlik „ring-stacking‟ en „ring-laddering‟ wat hul
oorsprong kry vanaf die neiging van katione en anione om hulself op so ‟n wyse te
rangskik sodat die elektrostatiese interaksies ‟n maksimum kan bereik, op die
ammonium karboksilaat soute.
‟n Volledige ondersoek van ammonium karboksilaat soute in die CSD is gedoen. Die
strukturele motiewe in ammonium karboksilaat is ondersoek, en ‟n stel reels wat die
patrone van intermolekulêre interaksies in hierdie soute voorspelis ontwikkel. Hierdie
resultate kan gebruik word om die vorming van „ring-stacking‟ en „ring-laddering‟ in
primêre ammonium karbosilaat soute te voorspel. Die resultate van die CSD
ondersoek word bespreek in Hoofstuk 3.
‟n Eksperimentele studie is uitgevoer en die resultate hiervan komplimenteer die
resultate van die CSD ondersoek. In die eksperimentele studie is 19 nuwe ammonium
karboksilaat soute gekristaliseer, waarvan 2 hidraat-soute en 2 ko-kristal-van-soute is.
Die eksperimentele resultate bevestig die bevindings van die CSD ondersoek, en dit
word bespreek in Hoofstuk 4.
Hierdie studie het gevind dat die beginsel van „ring-stacking‟ en „ring-laddering‟ kan
in „n algemene vorm in die kristal strukture van organiese ammonium karboksilaat
soute toegepas word. Die grootte van die katioon en anion in hierdie soute het ‟n
beduidende effek op die vorming van strukturele motiewe in die vaste toestand.
Interaksie tussen die katioon en anioon substituente speel „n belangrike rol in die
vorming van spesifieke motiewe in ammonium karbosilaat soute.
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2P2IDB : Une base de données dédiée à la druggabilité des interactions protéine-protéine.Bourgeas, Raphael 20 December 2012 (has links)
Le nombre considérable d'interactions protéine-protéine (PPIs) existant au sein d'un organisme, ainsi que leur implication cruciale dans la vie cellulaire et dans de nombreuses pathologies, font des PPIs un immense réservoir de cibles potentielles pour la recherche de médicaments. Les PPIs sont aujourd'hui sur le devant de la scène grâce au développement de méthodologies innovantes et la validation récente de molécules chimiques modulant ces interactions dans des essais précliniques.L'étude des modulateurs d'interactions protéine-protéine (PPIM), a des implications tant dans la recherche fondamentale que thérapeutique. Les PPIMs peuvent aider à la compréhension des réseaux d'interactions. Elles permettront également de faire émerger de nouvelles familles d'agents thérapeutiques actifs dans diverses pathologies.Mon travail de thèse a principalement porté sur deux aspects de l'étude de l'inhibition des PPIs. D'une part, l'étude de l'implication des divers paramètres physicochimiques gouvernant une PPI dans sa capacité à être modulée (étude dite de la « druggabilité »), m'a amené à participer à la création d'une base de données structurale des interactions protéine-protéine : 2P2IDB (http://2p2idb.cnrs-mrs.fr/). D'autre part, j'ai contribué à l analyse de l'espace chimique des molécules présentes dans la base de données 2P2IDB. Nous avons défini la « Rule Of 4 » comme ligne de conduite pour caractériser ces molécules. Nous avons de plus utilisé le SVM afin de créer un protocole innovant (2P2IHUNTER) qui nous a permis de filtrer de grandes collections de composés afin de créer des chimiothèques dédiées aux PPIs. / The number of protein-protein interactions (PPIs) existing in an organism, and their crucial implication in cellular life and in many pathologies, demonstrates the importance of PPIs as a large reservoir of potential targets for medicinal research. Neglected for a long time by both pharmaceutical companies and academic laboratories because they were historically classified as difficult targets, PPIs are now getting into the groove due to the development of innovative methodologies and the growing number of small molecule compounds modulating these interactions.The study of PPI modulators has implications in both fundamental and therapeutics research. On the one hand, PPI modulators can be used in basic research to decipher the role of PPIs in biological networks. On the other hand, they represent a valuable source of new families of therapeutic agents in pathologic processes.In the first part of my PhD, I contributed to the development of a structural database dedicated to protein-protein interactions: 2P2IDB (http://2p2idb.cnrs-mrs.fr/). The interface descriptors of protein-protein interfaces which are typical of complexes present in 2P2IDB have been used to develop a qualitative scoring function to assess the ‘druggability' of PPI targets.In the second part of my PhD, I contributed to the analysis of the chemical space of PPI inhibitors present in the 2P2I database using chemoinformatics tools. We defined the ‘Rule-of-4' as a guideline to characterize these compounds. We have used support vector machine approaches to elaborate a protocol: 2P2IHUNTER, which allows filtering large collection of compounds to design chemical libraries dedicated to PPI targets.
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