Results 1 to 10 of about 1,052 (131)
Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids [PDF]
IUCrJ, 2015 The crystallization of 28 binary and ternary cocrystals of quercetin with dibasic coformers is analyzed in terms of a combinatorial selection from a solution of preferred molecular conformations and supramolecular synthons.
Gautam Desiraju +2 more
exaly +4 more sources
Consistency and variability of cocrystals containing positional isomers: the self-assembly evolution mechanism of supramolecular synthons of cresol–piperazine [PDF]
IUCrJ, 2019 The disposition of functional groups can induce variations in the nature and type of interactions and hence affect the molecular recognition and self-assembly mechanism in cocrystals. To better understand the formation of cocrystals on a molecular level,
Na Wang +9 more
doaj +2 more sources
A Proline-Based Tectons and Supramolecular Synthons for Drug Design 2.0: A Case Study of ACEI [PDF]
Pharmaceuticals, 2020 Proline is a unique, endogenous amino acid, prevalent in proteins and essential for living organisms. It is appreciated as a tecton for the rational design of new bio-active substances. Herein, we present a short overview of the subject. We analyzed 2366
Joanna Bojarska +5 more
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The origin of synthons and supramolecular motifs: beyond atoms and functional groups [PDF]
IUCrJA four-membered R22(4) supramolecular motif formed by S...S and S...I chalcogen-bonding interactions in the crystal structure of 4-iodo-1,3-dithiol-2-one (C3HIOS2, IDT) is analysed and compared with a similar R22(4) motif (stabilized by Se...Se and Se ...
Rahul Shukla +5 more
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Aniline–phenol recognition: from solution through supramolecular synthons to cocrystals [PDF]
IUCrJ, 2014 Aniline–phenol recognition is studied in the crystal engineering context in several 1:1 cocrystals that contain a closed cyclic hydrogen-bonded [...O—H...N—H...]2 tetramer supramolecular synthon (II). Twelve cocrystals of 3,4,5- and 2,3,4-trichlorophenol
Arijit Mukherjee +3 more
doaj +2 more sources
Molecules, 2021 The formation of most multicomponent crystals relies on the interaction of hydrogen bonds between the components, so rational crystal design based on the expected hydrogen-bonded supramolecular synthons was employed to establish supramolecular compounds ...
Linhong Cai +5 more
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Frontiers in Chemistry, 2021 Targeting the polyamine biosynthetic pathway by inhibiting ornithine decarboxylase (ODC) is a powerful approach in the fight against diverse viruses, including SARS-CoV-2.
Joanna Bojarska +8 more
doaj +1 more source
Assessment of Computational Tools for Predicting Supramolecular Synthons
Chemistry, 2021 The ability to predict the most likely supramolecular synthons in a crystalline solid is a valuable starting point for subsequently predicting the full crystal structure of a molecule with multiple competing molecular recognition sites.
Bhupinder Sandhu +4 more
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Defence Technology, 2022 Cocrystallization integrates the merits of high energy and insensitivity between energetic molecules to obtain energetics with satisfying performance. However, how to obtain supramolecular synthons accurately and rapidly for predicting the structure and ...
Hao-jie Li +7 more
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Crystals at a Carrefour on the Way through the Phase Space: A Middle Path
Molecules, 2021 Multiple supramolecular functionalities of cyclic α-alkoxy tellurium-trihalides (including Te---O, Te---X (X = Br, I) and Te---π(C=C) supramolecular synthons) afford rich crystal packing possibilities, which consequently results in polymorphism or Z’ > 1
Yury V. Torubaev, Ivan V. Skabitsky
doaj +1 more source