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40 results on '"Putra, Okky Dwichandra"'

1. Predicting crystal form stability under real-world conditions

Author

Firaha, Dzmitry, Liu, Yifei Michelle, van de Streek, Jacco, Sasikumar, Kiran, Dietrich, Hanno, Helfferich, Julian, Aerts, Luc, Braun, Doris E., Broo, Anders, DiPasquale, Antonio G., Lee, Alfred Y., Le Meur, Sarah, Nilsson Lill, Sten O., Lunsmann, Walter J., Mattei, Alessandra, Muglia, Pierandrea, Putra, Okky Dwichandra, Raoui, Mohamed, Reutzel-Edens, Susan M., Rome, Sandrine, Sheikh, Ahmad Y., Tkatchenko, Alexandre, Woollam, Grahame R., and Neumann, Marcus A.

Published
2023
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4. Crystal structure validation of verinurad via proton-detected ultra-fast MAS NMR and machine learning.

Author

Torodii, Daria, Holmes, Jacob B., Moutzouri, Pinelopi, Nilsson Lill, Sten O., Cordova, Manuel, Pinon, Arthur C., Grohe, Kristof, Wegner, Sebastian, Putra, Okky Dwichandra, Norberg, Stefan, Welinder, Anette, Schantz, Staffan, and Emsley, Lyndon

Abstract

The recent development of ultra-fast magic-angle spinning (MAS) (>100 kHz) provides new opportunities for structural characterization in solids. Here, we use NMR crystallography to validate the structure of verinurad, a microcrystalline active pharmaceutical ingredient. To do this, we take advantage of 1H resolution improvement at ultra-fast MAS and use solely 1H-detected experiments and machine learning methods to assign all the experimental proton and carbon chemical shifts. This framework provides a new tool for elucidating chemical information from crystalline samples with limited sample volume and yields remarkably faster acquisition times compared to 13C-detected experiments, without the need to employ dynamic nuclear polarization. [ABSTRACT FROM AUTHOR]

Published
2025
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10. Correction to “Designing Selective Drug-like Molecular Glues for the Glucocorticoid Receptor/14-3-3 Protein–Protein Interaction”

Author

Pallesen, Jakob S., primary, Munier, Claire C., additional, Bosica, Francesco, additional, Andrei, Sebastian A., additional, Edman, Karl, additional, Gunnarsson, Anders, additional, La Sala, Giuseppina, additional, Putra, Okky Dwichandra, additional, Srdanović, Sonja, additional, Wilson, Andrew J., additional, Wissler, Lisa, additional, Ottmann, Christian, additional, Perry, Matthew W. D., additional, and O’Mahony, Gavin, additional

Published
2023
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11. Designing Selective Drug-like Molecular Glues for the Glucocorticoid Receptor/14-3-3 Protein–Protein Interaction

Author

Pallesen, Jakob S., primary, Munier, Claire C., additional, Bosica, Francesco, additional, Andrei, Sebastian A., additional, Edman, Karl, additional, Gunnarsson, Anders, additional, La Sala, Giuseppina, additional, Putra, Okky Dwichandra, additional, Srdanović, Sonja, additional, Wilson, Andrew J., additional, Wissler, Lisa, additional, Ottmann, Christian, additional, Perry, Matthew W. D., additional, and O’Mahony, Gavin, additional

Published
2022
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14. Structural origin of physicochemical properties differences upon dehydration and polymorphic transformation of ciprofloxacin hydrochloride revealed by structure determination from powder X-ray diffraction data

Author

Putra, Okky Dwichandra, Pettersen, Anna, Yonemochi, Etsuo, and UEKUSA, hidehiro

Subjects
Materials science, General Chemistry, Crystal structure, Condensed Matter Physics, Crystallography, Phase (matter), ciprofloxacin hydrochloride dehydration polymorphic transformation antibiotic agent Xray diffraction, X-ray crystallography, Anhydrous, General Materials Science, Hydrate, Single crystal, Dissolution, Ciprofloxacin Hydrochloride
Abstract

Ciprofloxacin hydrochloride (CIP) is a common fluoroquinolone antibiotic agent, and in the marketed product the compound exists as the hydrate phase (1.43 hydrate). Upon heating, the stable hydrate phase dehydrates and converts to a new anhydrous form 1 (AH1). Further heating results in a phase transformation that gives another new anhydrous form 2 (AH2). The crystal structures of CIP 1.43 hydrate and AH2 were solved from single crystal X-ray structure analysis. However, the single crystal of CIP AH1 could not be obtained, thus the crystal structure of CIP AH1 was determined directly from powder X-ray diffraction data using synchrotron technique. The crystal structure of AH1 is partly related to the hydrate as they both show similar one-dimensional (1D) chain and two-dimensional sheet structure. In the AH2, it is only the 1D chain that is retained after phase transformation. The mechanism of dehydration and the phase transformation is determined by correlating structural differences of AH1 and AH2. Each crystalline phase of CIP shows different physical stability, dissolution rate, and colour which can be derived from structural difference among the phases.

Published
2020
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15. Capturing a new hydrate polymorph of amodiaquine dihydrochloride dihydrate via heterogeneous crystallisation

Author

Putra, Okky Dwichandra, Pettersen, Anna, Nilsson Lill, Sten O., Umeda, Daiki, Yonemochi, Etsuo, Nugraha, Yuda Prasetya, and UEKUSA, hidehiro

Subjects
Materials science, 02 engineering and technology, General Chemistry, Amodiaquine, 010402 general chemistry, 021001 nanoscience & nanotechnology, Condensed Matter Physics, 01 natural sciences, 0104 chemical sciences, law.invention, Crystal, Crystallography, Chain structure, Similarity (network science), law, Metastability, medicine, Sheet structure, General Materials Science, Crystallization, 0210 nano-technology, Hydrate, medicine.drug, amodiaquinium dichloride dihydrate crystal structure hydrogen bond thermal stability
Abstract

Herein, we report a new polymorph of amodiaquine dihydrochloride dihydrate obtained via heterogeneous crystallisation. This new polymorph exhibits similarity in molecular conformation as well as in its one-dimensional chain structure with a previously known polymorph, however with a difference in its two-dimensional sheet structure. Although crystal DFT-calculations predict the new form to be thermodynamically less stable compared to the previously known polymorph, the preparation method applied opened up the access to its metastable zone.

Published
2018

17. Simultaneous Improvement of Epalrestat Photostability and Solubility via Cocrystallization: A Case Study

Author

Putra, Okky Dwichandra, Umeda, Daiki, Nugraha, Yuda Prasetya, Nango, Kazuya, Yonemochi, Etsuo, and UEKUSA, hidehiro

Subjects
Photoisomerization, Chemistry, Hydrogen bond, epalrestat betaine cocrystal cocrystn photostability soly, 02 engineering and technology, General Chemistry, 010402 general chemistry, 021001 nanoscience & nanotechnology, Condensed Matter Physics, Photochemistry, 01 natural sciences, 0104 chemical sciences, Layered structure, chemistry.chemical_compound, Betaine, Molecule, General Materials Science, Solubility, 0210 nano-technology, Dissolution, Epalrestat
Abstract

In this study, we attempt to simultaneously improve the photostability and solubility of epalrestat (a drug used for neuropathy treatment) by preparing epalrestat–betaine zwitterionic cocrystals and characterize the physicochemical property alterations accompanying their formation. Notably, we reveal that the strong hydrogen bonds between epalrestat and betaine molecules in the above cocrystals and the reduced size of the reaction cavity around epalrestat molecules prevent the E,Z to Z,Z photoisomerization of the latter, resulting in improved photostability. Furthermore, the prepared cocrystals exhibit a higher solubility and larger dissolution rate than pure epalrestat crystals due to featuring a layered structure with alternately arranged epalrestat and betaine coformer molecules.

Published
2017
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20. Solubility improvement of benexate through salt formation using artificial sweetener

Author

Putra, Okky Dwichandra, Umeda, Daiki, Fujita, Eriko, Haraguchi, Tamami, Uchida, Takahiro, Yonemochi, Etsuo, and UEKUSA, hidehiro

Subjects
artificial sweetener benexate soly, Structure analysis, sweetener, Pharmaceutical Science, Salt (chemistry), dissolution, lcsh:RS1-441, 02 engineering and technology, 010402 general chemistry, Crystal engineering, 01 natural sciences, Article, lcsh:Pharmacy and materia medica, chemistry.chemical_compound, Organic chemistry, Solubility, Dissolution, chemistry.chemical_classification, solubility, benexate, 021001 nanoscience & nanotechnology, Artificial Sweetener, Benexate, 0104 chemical sciences, chemistry, crystal engineering, 0210 nano-technology, Salt formation
Abstract

Benexate, a drug used clinically as a defensive type anti-ulcer agent, has poor solubility and a bitter taste. To improve its solubility, a crystal engineering approach was proposed with the formation of novel salts using an artificial sweetener as a salt co-former. This was also expected to address the bitter taste of the drug. In this work, we report on the preparation and evaluation of the physicochemical properties of the novel salts benexate saccharinate monohydrate and benexate cyclamate whose crystal structures were determined by single-crystal X-ray structure analysis. These novel salts showed higher solubility and faster dissolution profiles that were associated with the occurrence of local layered-like structures. They also showed better moisture uptake profiles and were classified as non-hygroscopic materials. Therefore, benexate saccharinate monohydrate and benexate cyclamate expedited the development of sweet pharmaceutical salts of benexate with improved performances.

Published
2018

31. Capturing a new hydrate polymorph of amodiaquine dihydrochloride dihydrate via heterogeneous crystallisation.

Author

Putra, Okky Dwichandra, Pettersen, Anna, Nilsson Lill, Sten O., Umeda, Daiki, Yonemochi, Etsuo, Nugraha, Yuda Prasetya, and Uekusa, Hidehiro

Subjects
*CRYSTALLIZATION, *MOLECULAR conformation, *HYDRATES, *CELL sheets (Biology)
Abstract

Herein, we report a new polymorph of amodiaquine dihydrochloride dihydrate obtained via heterogeneous crystallisation. This new polymorph exhibits similarity in molecular conformation as well as in its one-dimensional chain structure with a previously known polymorph, however with a difference in its two-dimensional sheet structure. Although crystal DFT-calculations predict the new form to be thermodynamically less stable compared to the previously known polymorph, the preparation method applied opened up the access to its metastable zone. [ABSTRACT FROM AUTHOR]

Published
2019
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36. Simultaneous Improvement of Epalrestat Photostability and Solubility via Cocrystallization: A Case Study

Author

Putra, Okky Dwichandra, Umeda, Daiki, Nugraha, Yuda Prasetya, Nango, Kazuya, Yonemochi, Etsuo, and Uekusa, Hidehiro

Abstract

In this study, we attempt to simultaneously improve the photostability and solubility of epalrestat (a drug used for neuropathy treatment) by preparing epalrestat–betaine zwitterionic cocrystals and characterize the physicochemical property alterations accompanying their formation. Notably, we reveal that the strong hydrogen bonds between epalrestat and betaine molecules in the above cocrystals and the reduced size of the reaction cavity around epalrestat molecules prevent the E,Zto Z,Zphotoisomerization of the latter, resulting in improved photostability. Furthermore, the prepared cocrystals exhibit a higher solubility and larger dissolution rate than pure epalrestat crystals due to featuring a layered structure with alternately arranged epalrestat and betaine coformer molecules.

Published
2024
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39. Epalrestat tetrahydrofuran monosolvate: crystal structure and phase transition.

Author

Daiki Umeda, Putra, Okky Dwichandra, Mihoko Gunji, Kaori Fukuzawa, and Etsuo Yonemochi

Subjects
*THIAZOLIDINEDIONES, *TETRAHYDROFURAN, *RHODAMINES, *FLUORESCENT dyes, *DIABETIC neuropathies
Abstract

The title compound, epalrestat {systematic name: (5Z)-5-[(2E)-2-methyl-3-phenylprop-2-en-1-yl-idene]-4-oxo-2-sulfanylidene-1,3-thiazolidine-3-acetic acid}, crystallized as a tetrahydrofuran monosolvate, C15H13NO3S2⋅C4H8O. Epalrestat, an important drug for diabetic neuropathy, has been reported to exist in polymphic, solvated and co-crystal forms. In the molecule reported here, the phenyl ring is inclined to the rhodamine ring by 22.31 (9)°, and the acetic acid group is almost normal to the rhodamine ring, making a dihedral angle of 88.66 (11)°. In the crystal, pairs of O-H⋯O hydrogen bonds are observed between the carboxylic acid groups of epalerstat molecules, forming inversion dimers with an R2²(8) loop. The dimers are linked by pairs of C-H⋯O hydrogen bonds, forming chains along [101]. The solvate molecules are linked to the chain by a C-H⋯O(tetrahydrofuran) hydrogen bond. A combination of thermal analysisand powder X-ray diffraction revealed that title compound desolvated into epalerstat Form II. One C atom of the tetrahydrofuran solvate molecule is positionally disordered and has a refined occupancy ratio of 0.527 (18):0.473 (18). [ABSTRACT FROM AUTHOR]

Published
2017
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40. Crystal structure of olivetolic acid: a natural product from Cetrelia sanguinea (Schaer.)

Author

Ismed, Friardi, Farhan, Aulia, Bakhtiar, Amri, Zaini, Erizal, Nugraha, Yuda Prasetya, Putra, Okky Dwichandra, and Uekusa, Hidehiro

Subjects
CETRELIA, NATURAL products, CRYSTAL structure, PHARMACOLOGY, HYDROGEN bonding, ALKYL compounds
Abstract

The title compound, C12H16O4 (systematic name: 2,4-dihy­droxy-6-pentyl­benzoic acid) is a natural product isolated from C. sanguinea (Schaer.) and is reported to have various pharmacological activities. The mol­ecule is approximately planar (r.m.s. deviation for the non-H atoms = 0.096 Å) and features an intra­molecular O—H⋯O hydrogen bond. In the crystal, each olivetolic acid mol­ecule is connected to three neighbours via O—H⋯O hydrogen bonds, generating (10-1) sheets. This crystal is essentially isostructural with a related resorcinolic acid with a longer alkyl chain. [ABSTRACT FROM AUTHOR]

Published
2016
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