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Journal articles on the topic 'Molecular cocrystal'

Author: Grafiati

Published: 3 June 2025

Last updated: 31 July 2025

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1

Bhalekar, Mangesh, and Sumedh Bandu Pradhan. "Scientific Coformer Screening, Preparation and Evaluation of Fenofibrate Tartaric Acid Cocrystal." Journal of Drug Delivery and Therapeutics 9, no. 4 (2019): 406–10. http://dx.doi.org/10.22270/jddt.v9i4.3199.

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Objective: This present study aims to screen pharmaceutical cocrystal of Fenofibrate and coformers. Further the preparation and evaluation of fenofibrate-coformer cocrystal and In-Vitro drug release and Ex-Vivo Permeation study was done. Material and Methods: The coformers for Fenofibrate were screened using molecular docking. The cocrystals produced were characterized using Differential Scanning Calorimetry (DSC), X-ray diffraction (XRPD) study and Infrared spectroscopy. Results: Cocrystal of Fenofibrate with tartaric acid was successfully prepared. The cocrystals displayed enhanced dissoluti

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2

Yang, Shiying, Qiwen Liu, Weiwen Ji, et al. "Cocrystals of Praziquantel with Phenolic Acids: Discovery, Characterization, and Evaluation." Molecules 27, no. 6 (2022): 2022. http://dx.doi.org/10.3390/molecules27062022.

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Solvent-assisted grinding (SAG) and solution slow evaporation (SSE) methods are generally used for the preparation of cocrystals. However, even by using the same solvent, active pharmaceutical ingredient (API), and cocrystal coformer (CCF), the cocrystals prepared using the two methods above are sometimes inconsistent. In the present study, in the cocrystal synthesis of praziquantel (PRA) with polyhydroxy phenolic acid, including protocatechuic acid (PA), gallic acid (GA), and ferulic acid (FA), five different cocrystals were prepared using SAG and SSE. Three of the cocrystals prepared using t

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3

Manin, Alex N., Denis E. Boycov, Olga R. Simonova, Tatyana V. Volkova, Andrei V. Churakov, and German L. Perlovich. "Formation Thermodynamics of Carbamazepine with Benzamide, Para-Hydroxybenzamide and Isonicotinamide Cocrystals: Experimental and Theoretical Study." Pharmaceutics 14, no. 9 (2022): 1881. http://dx.doi.org/10.3390/pharmaceutics14091881.

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Formation thermodynamic parameters for three cocrystals of carbamazepine (CBZ) with structurally related coformers (benzamide (BZA), para-hydroxybenzamide (4-OH-BZA) and isonicotinamide (INAM)) were determined by experimental (cocrystal solubility and competitive reaction methods) and computational techniques. The experimental solubility values of cocrystal components at eutectic points and solubility product of cocrystals [CBZ + BZA], [CBZ + 4-OH-BZA], and [CBZ + INAM] in acetonitrile at 293.15 K, 298.15 K, 303.15 K, 308.15 K, and 313.15 K were measured. All the thermodynamic functions (Gibbs

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4

Mir, Niyaz A., Ritesh Dubey, and Gautam R. Desiraju. "Four- and five-component molecular solids: crystal engineering strategies based on structural inequivalence." IUCrJ 3, no. 2 (2016): 96–101. http://dx.doi.org/10.1107/s2052252515023945.

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A synthetic strategy is described for the co-crystallization of four- and five-component molecular crystals, based on the fact that if any particular chemical constituent of a lower cocrystal is found in two different structural environments, these differences may be exploited to increase the number of components in the solid. 2-Methylresorcinol and tetramethylpyrazine are basic template molecules that allow for further supramolecular homologation. Ten stoichiometric quaternary cocrystals and one quintinary cocrystal with some solid solution character are reported. Cocrystals that do not lend

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5

Ma, Panpan, Balthazar Toussaint, Enrica Angela Roberti, et al. "New Lidocaine-Based Pharmaceutical Cocrystals: Preparation, Characterization, and Influence of the Racemic vs. Enantiopure Coformer on the Physico-Chemical Properties." Pharmaceutics 15, no. 4 (2023): 1102. http://dx.doi.org/10.3390/pharmaceutics15041102.

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This study describes the preparation, characterization, and influence of the enantiopure vs. racemic coformer on the physico-chemical properties of a pharmaceutical cocrystal. For that purpose, two new 1:1 cocrystals, namely lidocaine:dl-menthol and lidocaine:d-menthol, were prepared. The menthol racemate-based cocrystal was evaluated by means of X-ray diffraction, infrared spectroscopy, Raman, thermal analysis, and solubility experiments. The results were exhaustively compared with the first menthol-based pharmaceutical cocrystal, i.e., lidocaine:l-menthol, discovered in our group 12 years ag

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6

Wallace, Catherine S., Margaret P. Davis, and Timothy M. Korter. "Low-Frequency Raman Spectroscopy of Pure and Cocrystallized Mycophenolic Acid." Pharmaceutics 15, no. 7 (2023): 1924. http://dx.doi.org/10.3390/pharmaceutics15071924.

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The aqueous solubility of solid-state pharmaceuticals can often be enhanced by cocrystallization with a coformer to create a binary cocrystal with preferred physical properties. Greater understanding of the internal and external forces that dictate molecular structure and intermolecular packing arrangements enables more efficient design of new cocrystals. Low-frequency (sub-200 cm−1) Raman spectroscopy experiments and solid-state density functional theory simulations have been utilized together to investigate the crystal lattice vibrations of mycophenolic acid, an immunosuppressive drug, in it

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7

Kara, Aytug, Dinesh Kumar, Anne Marie Healy, Aikaterini Lalatsa, and Dolores R. Serrano. "Continuous Manufacturing of Cocrystals Using 3D-Printed Microfluidic Chips Coupled with Spray Coating." Pharmaceuticals 16, no. 8 (2023): 1064. http://dx.doi.org/10.3390/ph16081064.

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Using cocrystals has emerged as a promising strategy to improve the physicochemical properties of active pharmaceutical ingredients (APIs) by forming a new crystalline phase from two or more components. Particle size and morphology control are key quality attributes for cocrystal medicinal products. The needle-shaped morphology is often considered high-risk and complex in the manufacture of solid dosage forms. Cocrystal particle engineering requires advanced methodologies to ensure high-purity cocrystals with improved solubility and bioavailability and with optimal crystal habit for industrial

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8

Marquez, Jason, Egor Novikov, Sergei Rigin, et al. "Exploiting Supramolecular Synthons in Cocrystals of Two Racetams with 4-Hydroxybenzoic Acid and 4-Hydroxybenzamide Coformers." Chemistry 5, no. 2 (2023): 1089–100. http://dx.doi.org/10.3390/chemistry5020074.

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Structures of three cocrystals of nootropic racetams were studied. They included two cocrystals of phenylpiracetam (PPA) with 4-hydroxybenzoic acid (HBA) with different stoichiometries, PPA·HBA and PPA·2HBA, and cocrystal of 2-(4-phenyl-2-oxopyrrolidin-1-yl)-N’-isopropylideneacetohydrazide (PPAH) with 4-hydroxybenzamide (HBD), PPAH·HBD·(acetone solvate). X-ray study of the pure forms of PPA and PPAH was also carried out to identify variations of molecular synthons under the influence of conformers. The cocrystal structures revealed the diversity of supramolecular synthons namely, amide-amide,

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9

Wan, Mei, Jiyuan Fang, Jiadan Xue, et al. "Pharmaceutical Cocrystals of Ethenzamide: Molecular Structure Analysis Based on Vibrational Spectra and DFT Calculations." International Journal of Molecular Sciences 23, no. 15 (2022): 8550. http://dx.doi.org/10.3390/ijms23158550.

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Pharmaceutical cocrystals can offer another advanced strategy for drug preparation and development and can facilitate improvements to the physicochemical properties of active pharmaceutical ingredients (APIs) without altering their chemical structures and corresponding pharmacological activities. Therefore, cocrystals show a great deal of potential in the development and research of drugs. In this work, pharmaceutical cocrystals of ethenzamide (ETZ) with 2,6-dihydroxybenzoic acid (26DHBA), 2,4-dihydroxybenzoic acid (24DHBA) and gallic acid (GA) were synthesized by the solvent evaporation metho

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10

Dhibar, Manami, Santanu Chakraborty, Souvik Basak, et al. "Critical Analysis and Optimization of Stoichiometric Ratio of Drug-Coformer on Cocrystal Design: Molecular Docking, In Vitro and In Vivo Assessment." Pharmaceuticals 16, no. 2 (2023): 284. http://dx.doi.org/10.3390/ph16020284.

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In this present research, an attempt has been made to address the influence of drug-coformer stoichiometric ratio on cocrystal design and its impact on improvement of solubility and dissolution, as well as bioavailability of poorly soluble telmisartan. The chemistry behind cocrystallization and the optimization of drug-coformer molar ratio were explored by the molecular docking approach, and theoretical were implemented practically to solve the solubility as well as bioavailability related issues of telmisartan. A new multicomponent solid form, i.e., cocrystal, was fabricated using different m

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11

Dubey, Ritesh, Niyaz A. Mir, and Gautam R. Desiraju. "Quaternary cocrystals: combinatorial synthetic strategies based on long-range synthon Aufbau modules (LSAM)." IUCrJ 3, no. 2 (2016): 102–7. http://dx.doi.org/10.1107/s2052252515023957.

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A synthetic strategy is outlined whereby a binary cocrystal may be developed in turn into a ternary and finally into a quaternary cocrystal. The strategy hinges on the concept of the long-range synthon Aufbau module (LSAM) which is a large supramolecular synthon containing more than one type of intermolecular interaction. Modulation of these interactions may be possible with the use of additional molecular components so that higher level cocrystals are produced. We report six quaternary cocrystals here. All are obtained as nearly exclusive crystallization products when four appropriate solid c

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12

Tutughamiarso, Maya, and Ernst Egert. "Cocrystals of 5-fluorocytosine. II. Coformers with variable hydrogen-bonding sites." Acta Crystallographica Section B Structural Science 68, no. 4 (2012): 444–52. http://dx.doi.org/10.1107/s0108768112029977.

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Two flexible molecules, biuret and 6-acetamidouracil, were cocrystallized with 5-fluorocytosine to study their conformational preferences. In the cocrystal with 5-fluorocytosine (I), biuret exhibits the same conformation as in its hydrate. In contrast, 6-acetamidouracil can adopt two main conformations depending on its crystal environment: in crystal (II) the trans form characterized by an intramolecular hydrogen bond is observed, while in the cocrystal with 5-fluorocytosine (III), the complementary binding induces the cis form. Three cocrystals of 6-methylisocytosine demonstrate that compleme

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13

Topić, Filip, Katarina Lisac, Mihails Arhangelskis, Kari Rissanen, Dominik Cinčić, and Tomislav Friščić. "Cocrystal trimorphism as a consequence of the orthogonality of halogen- and hydrogen-bonds synthons." Chemical Communications 55, no. 93 (2019): 14066–69. http://dx.doi.org/10.1039/c9cc06735c.

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Trimorphic cocrystals, i.e. multi-component molecular crystals with three polymorphic structures, are exceedingly rare. First example of a trimorphic halogen-bonded cocrystal, reported here, shows a critical role for the interaction orthogonality.

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14

Rajkumar, Madhu, and Gautam R. Desiraju. "Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol." IUCrJ 8, no. 2 (2021): 178–85. http://dx.doi.org/10.1107/s2052252520016589.

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A synthetic strategy for the formation of stoichiometric quaternary and nonstoichiometric quinary solids is outlined. A series of 2-nitroresorcinol-based quaternary cocrystals were developed from binary precursors in two conceptual stages. In the first stage, ternary solids are synthesized based on the structural inequivalence at two recognition sites in the binary. In the second stage, the ternary is homologated into a stoichiometric quaternary based on the same concept. Any cocrystal without an inequivalence becomes a synthetic dead end. The combinatorial approach involves lower cocrystal sy

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15

Wang, Fuping, Guangyan Du, Chenggen Zhang, and Qian-You Wang. "Mechanism of the Impact-Sensitivity Reduction of Energetic CL-20/TNT Cocrystals: A Nonequilibrium Molecular Dynamics Study." Polymers 15, no. 6 (2023): 1576. http://dx.doi.org/10.3390/polym15061576.

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High-energy low-sensitivity explosives are research objectives in the field of energetic materials, and the formation of cocrystals is an important method to improve the safety of explosives. However, the sensitivity reduction mechanism of cocrystal explosives is still unclear. In this study, CL-20/TNT, CL-20 and TNT crystals were taken as research objects. On the basis of the ReaxFF-lg reactive force field, the propagation process of the wave front in the crystals at different impact velocities was simulated. The molecular dynamics data were used to analyze the molecular structure changes and

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16

Sun, Shanhu, Haobin Zhang, Jinjiang Xu, et al. "The competition between cocrystallization and separated crystallization based on crystallization from solution." Journal of Applied Crystallography 52, no. 4 (2019): 769–76. http://dx.doi.org/10.1107/s1600576719008094.

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The competition between cocrystallization and separated crystallization in a solvent was explored via X-ray diffraction and high-performance liquid chromatography methods in different solvents and by considering the solvent evaporation rate. The results revealed that the solvent system and solvent evaporation rate can affect the nucleation order of the cocrystal and coformers in the solution. In fact, solubility tests in different solvents confirmed that the solubility plays a key role in the cocrystal formation process. Furthermore, the width of the metastable zone influenced the solute nucle

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17

Sun, Shanhu, Haobin Zhang, Jinjiang Xu, et al. "Design, preparation, characterization and formation mechanism of a novel kinetic CL-20-based cocrystal." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 75, no. 3 (2019): 310–17. http://dx.doi.org/10.1107/s2052520619002816.

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2,4,6,8,10,12-Hexanitrohexaazaisowurtzitane (CL-20)-based cocrystals have gained increasing attention as a means of obtaining insensitive high explosives. However, the design of ideal candidates for these cocrystals remains difficult. This work compares the crystal energies of the CL-20–dinitrobenzene (DNB) and CL-20–2,4,6-trinitrotoluene (TNT) cocrystals with those of the respective pure coformers. The results indicate that the cocrystal formation is driven by the differences in the energies of the cocrystals and the coformers. Furthermore, analysis via Hirshfeld surfaces and two-dimensional

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18

Liu, Yan, Chongwei An, Jin Luo, and Jingyu Wang. "High-density HNIW/TNT cocrystal synthesized using a green chemical method." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 74, no. 4 (2018): 385–93. http://dx.doi.org/10.1107/s2052520618008442.

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The main challenge for achieving better energetic materials is to increase their density. In this paper, cocrystals of HNIW (2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane, often referred to as CL-20) with TNT (2,4,6-trinitrotoluene) were synthesized using ethanol in a green chemical method. The cocrystal was formulated as C13H11N15O18 and possesses a higher density (1.934 g cm−3) than published previously (1.846 g cm−3). This high-density cocrystal possesses a new structure, which can be substantiated by the different types of hydrogen bonds. The predominant driving forces that co

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19

Kamis, Mohamad Nor Amirul Azhar, Hamizah Mohd Zaki, Nornizar Anuar, and Mohammad Noor Jalil. "Synthesis, Characterization and Morphological Study of Nicotinamide and p-Coumaric Acid Cocrystal." Indonesian Journal of Chemistry 20, no. 3 (2020): 661. http://dx.doi.org/10.22146/ijc.45530.

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Cocrystallization is one of the potent methods used to modify the physicochemical properties of drugs. Cocrystal of nicotinamide (NIC):p-coumaric acid (COU) was synthesized by a slow evaporation method using acetonitrile. The cocrystals with different feed molar ratios (NIC:COU : 1:1, 1:2, and 2:1) were characterized using DSC, PXRD, and FTIR, which revealed the formation of different polymorphs for each feed molar ratio. A single crystal of the NIC:COU (1:1) cocrystal was analyzed using single crystal X-ray diffraction (SCD), and 1H-NMR revealed a greater cocrystal structure stability compare

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20

Brittain, Harry G. "Vibrational Spectroscopic Study of the Cocrystal Products Formed by Cinchona Alkaloids with 5-Nitrobarbituric Acid." Journal of Spectroscopy 2015 (2015): 1–13. http://dx.doi.org/10.1155/2015/340460.

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X-ray powder diffraction, differential scanning calorimetry, infrared absorption spectroscopy, and Raman spectroscopy have been used to study the phenomenon of cocrystal formation in the molecular complexes formed by 5-nitrobarbituric acid with four cinchona alkaloids. The cocrystal products were found to contain varying degrees of hydration, ranging from no hydration in the nitrobarbiturate-quinidine cocrystal up to a 4.5-hydrate species in the nitrobarbiturate-cinchonine cocrystal. For the nitrobarbiturate cocrystals with cinchonine, cinchonidine, and quinidine, the predominant interaction w

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21

González-González, Juan Saulo, Ana María Monserrat Martínez-Santiago, Francisco Javier Martínez-Martínez, et al. "Cocrystals of Isoniazid with Polyphenols: Mechanochemical Synthesis and Molecular Structure." Crystals 10, no. 7 (2020): 569. http://dx.doi.org/10.3390/cryst10070569.

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Isoniazid is used as anti-tuberculosis drug which possesses functional groups capable of forming hydrogen bonds. A series of cocrystals of isoniazid (INH) with polyphenolic coformers such as catechol (CAT), orcinol (ORC), 2-methylresorcinol (MER), pyrogallol (PYR), and phloroglucinol (PLG) were prepared by solvent-assisted grinding. Powder cocrystals were characterized by infrared (IR) spectroscopy and X-ray powder diffraction. The crystal structure of the cocrystals revealed the unexpected hydration of the INH-MER cocrystal and the preference of the (phenol) O–H∙∙∙N (pyridine) and (terminal)

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22

Evtushenko, Diana N., Sergey G. Arkhipov, Alexander V. Fateev, et al. "A cocrystal of L-ascorbic acid with picolinic acid: the role of O—H...O, N—H...O and C—H...O hydrogen bonds and L-ascorbic acid conformation in structure stabilization." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 76, no. 6 (2020): 967–78. http://dx.doi.org/10.1107/s2052520620012421.

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A new 1:1 cocrystal (L-Asc–Pic) of L-ascorbic acid (vitamin C) with picolinic acid was prepared as a powder and as single crystals. The crystal structure was solved and refined from single-crystal X-ray diffraction (SCXRD) data collected at 293 (2) and 100 (2) K. The samples of the L-Asc–Pic cocrystal were characterized by elemental (HCNS) analysis and titrimetric methods, TG/DTG/DSC, and IR and Raman spectroscopy. The asymmetric unit comprises a picolinic acid zwitterion and an L-ascorbic acid molecule. The stabilization energy of intermolecular interactions involving hydrogen bonds, the vibr

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Álvarez-Vidaurre, Raquel, Alfonso Castiñeiras, Isabel García-Santos та Rocío Torres-Iglesias. "Interactions between Isoniazid and α-Hydroxycarboxylic Acids". Chemistry Proceedings 3, № 1 (2020): 73. http://dx.doi.org/10.3390/ecsoc-24-08355.

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The present study refers to the preparation of isonicotinic acid hydrazide (isoniazid (INH)) cocrystals with two α-hydroxycarboxylic acids. The interaction of glycolic acid (H2ga) or dl-mandelic acid (H2ma) resulted in the formation of cocrystals, or salts of composition, as isoniazid−glycolic acid cocrystal (INH)·(H2ga) (1) and isoniazid−dl-mandelic acid salt cocrystal [HINH]+[Hma]−·(H2ma) (2), when reacted with isoniazid. An N’-(propan-2-ylidene)isonicotinic hydrazide hemihydrate, (pINH)·1/2(H2O) (3), was also prepared by condensation of isoniazid with acetone in the presence of glycolic aci

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24

Surov, Artem O., Ksenia V. Drozd, Anna G. Ramazanova, et al. "Polymorphism of Carbamazepine Pharmaceutical Cocrystal: Structural Analysis and Solubility Performance." Pharmaceutics 15, no. 6 (2023): 1747. http://dx.doi.org/10.3390/pharmaceutics15061747.

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Polymorphism is a common phenomenon among single- and multicomponent molecular crystals that has a significant impact on the contemporary drug development process. A new polymorphic form of the drug carbamazepine (CBZ) cocrystal with methylparaben (MePRB) in a 1:1 molar ratio as well as the drug’s channel-like cocrystal containing highly disordered coformer molecules have been obtained and characterized in this work using various analytical methods, including thermal analysis, Raman spectroscopy, and single-crystal and high-resolution synchrotron powder X-ray diffraction. Structural analysis o

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Jones, William, W. D. Samuel Motherwell, and Andrew V. Trask. "Pharmaceutical Cocrystals: An Emerging Approach to Physical Property Enhancement." MRS Bulletin 31, no. 11 (2006): 875–79. http://dx.doi.org/10.1557/mrs2006.206.

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AbstractPharmaceutical cocrystals are crystalline molecular complexes containing therapeutic molecules. They represent an emerging class of pharmaceutical materials offering the prospect of optimized physical properties. This article highlights important opportunities and challenges associated with the design and synthesis of pharmaceutical cocrystals. Cocrystallization is first placed into context with the more established approaches to physical property optimization of polymorph, hydrate, and salt selection. A directed, intermolecular-interaction-based approach to cocrystal design is describ

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Patel, Diksha J., and Prashant K. Puranik. "Pharmaceutical Co-crystal : An Emerging Technique to enhance Physicochemical properties of drugs." International Journal of ChemTech Research 13, no. 3 (2020): 283–90. http://dx.doi.org/10.20902/ijctr.2019.130326.

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Major constraints in development of new product are poor aqueous solubility, stability and low oral bioavailability, low permeability. As majority of drugs marketed worldwide are administered by oral route and about 40% -50% of the new molecular entities were never invade into the market because of such biopharmaceutical issues.So issues related to poor physiochemical property of an active pharmaceutical ingredient (API) can be resolved using cocrystallization approach.Crystallization emerge as potential technique for enhancement of solubility of poorly aqueous soluble drugs also helps to impr

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Devogelaer, Jan-Joris, Hugo Meekes, Elias Vlieg, and René de Gelder. "Cocrystals in the Cambridge Structural Database: a network approach." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 75, no. 3 (2019): 371–83. http://dx.doi.org/10.1107/s2052520619004694.

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To obtain a better understanding of which coformers to combine for the successful formation of a cocrystal, techniques from data mining and network science are used to analyze the data contained in the Cambridge Structural Database (CSD). A network of coformers is constructed based on cocrystal entries present in the CSD and its properties are analyzed. From this network, clusters of coformers with a similar tendency to form cocrystals are extracted. The popularity of the coformers in the CSD is unevenly distributed: a small group of coformers is responsible for most of the cocrystals, hence r

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Baldea, Ioana, Remus Moldovan, Andras-Laszlo Nagy, et al. "Ketoconazole-Fumaric Acid Pharmaceutical Cocrystal: From Formulation Design for Bioavailability Improvement to Biocompatibility Testing and Antifungal Efficacy Evaluation." International Journal of Molecular Sciences 25, no. 24 (2024): 13346. https://doi.org/10.3390/ijms252413346.

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Development of cocrystals through crystal engineering is a viable strategy to formulate poorly water-soluble active pharmaceutical ingredients as stable crystalline solid forms with enhanced bioavailability. This study presents a controlled cocrystallization process by cooling for the 1:1 cocrystal of Ketoconazole, an antifungal class II drug with the Fumaric acid coformer. This was successfully set up following the meta-stable zone width determination in acetone–water 4:6 (V/V) and pure ethanol. Considering the optimal crystallization data, laboratory scale-up processes were carried out at 1

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Mswahili, Medard Edmund, Min-Jeong Lee, Gati Lother Martin, et al. "Cocrystal Prediction Using Machine Learning Models and Descriptors." Applied Sciences 11, no. 3 (2021): 1323. http://dx.doi.org/10.3390/app11031323.

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Cocrystals are of much interest in industrial application as well as academic research, and screening of suitable coformers for active pharmaceutical ingredients is the most crucial and challenging step in cocrystal development. Recently, machine learning techniques are attracting researchers in many fields including pharmaceutical research such as quantitative structure-activity/property relationship. In this paper, we develop machine learning models to predict cocrystal formation. We extract descriptor values from simplified molecular-input line-entry system (SMILES) of compounds and compare

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Ranguelov, Bogdan, and Christo Nanev. "2D Monte Carlo Simulation of Cocrystal Formation Using Patchy Particles." Crystals 12, no. 10 (2022): 1457. http://dx.doi.org/10.3390/cryst12101457.

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Cocrystals of Active Pharmaceutical Ingredients (APIs) are an attractive therapeutic alternative to salt formations. However, due to the molecular scale processes involved, the earliest stages of cocrystal formation remain poorly understood. In this paper, some light is shed on the thermodynamics and kinetics of co-crystallization. Importantly, to mimic the molecular scale processes of cocrystal formation, we use 2D Monte Carlo simulations and a computational model with short-range attraction and a mixture of two types of patchy particles (PPs) monomers. Each type possesses four patches, group

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Ameera A Radhi, Iman S Jaafar, Noor S Jaafar, and Sarah M Faisal. "Pharmaceutical cocrystal and their role in improving solid state properties of active pharmaceutical ingredients." Al Mustansiriyah Journal of Pharmaceutical Sciences 23, no. 2 (2023): 180–95. http://dx.doi.org/10.32947/ajps.v23i2.1019.

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Cocrystallization is an emerging approach for improving physico-chemical characteristics of an active pharmaceutical ingredient (API) for instance dissolution rate, solubility, stability in addition to mechanical properties without affecting their therapeutic activity. It is of great importance when other approaches like salt or polymorph formation do not encounter the estimated targets. In this review article, an outline of pharmaceutical cocrystals will be presented, with highlighting on factors affecting cocrystallization which include ∆pKa, donors and acceptors hydrogen bonds,

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Wang, Fuping, Guangyan Du, Xinchi Liu, Mingyu Shao, Chenggen Zhang, and Lang Chen. "Molecular dynamics application of cocrystal energetic materials: A review." Nanotechnology Reviews 11, no. 1 (2022): 2141–53. http://dx.doi.org/10.1515/ntrev-2022-0124.

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Abstract Cocrystallization is an important method to obtain high-energy and low-sensitivity explosives. Therefore, the synthesis, structures, and properties of cocrystal energetic materials have become a highly active research topic. Studying the physical and chemical properties of cocrystal energetic materials by molecular dynamics is of great significance for the in-depth understanding and design/synthesis of new cocrystal energetic materials. This review introduces the method of molecular dynamics, the cocrystal energetic materials synthesized successfully to date, and the application of mo

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Bo, Yanhua, Jiyuan Fang, Ziming Zhang, et al. "Terahertz and Raman Spectroscopic Investigation of Monohydrate Cocrystal of Antitubercular Isoniazid with Protocatechuic Acid." Pharmaceutics 13, no. 8 (2021): 1303. http://dx.doi.org/10.3390/pharmaceutics13081303.

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Pharmaceutical cocrystal provides an alternative modification strategy for the formulation development of drugs owning to their potential ability to improve the physicochemical properties of active pharmaceutical ingredients (APIs) efficiently by changing inter-molecular interactions between raw materials. Isoniazid (INH) is an indispensable main drug for the treatment of tuberculosis, but its tablet formulation is unstable and prone to degradation. In the present study, the monohydrate cocrystal of INH and protocatechuic acid (PA) was prepared by solvent evaporation using PA as cocrystal form

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González-González, Juan Saulo, Raquel Jiménez-López, David Ortegón-Reyna, Gabino Gonzalez-Carrillo, and Francisco Javier Martínez-Martínez. "Mechanochemical Synthesis of the Catechol-Theophylline Cocrystal: Spectroscopic Characterization and Molecular Structure." Applied Sciences 11, no. 9 (2021): 3810. http://dx.doi.org/10.3390/app11093810.

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Pharmaceutical cocrystallization offers the possibility to modify the physicochemical and biopharmaceutical properties of active pharmaceutical ingredients. The mechanochemical synthesis and spectroscopic characterization of the catechol-theophylline (CAT-TEO) cocrystal is reported. The cocrystal was prepared by the solvent-assisted grinding method. The ATR-IR spectroscopy study allowed to determine the formation of the cocrystal because the O-H and C=O stretching bands in the CAT-TEO cocrystal were shifted with respect to the starting materials, suggesting the formation of the C=O···H-O hydro

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Yuan, Junming, Zhenyang Liu, Tao Han, Junyi Li, Peijiang Han, and Jing Wang. "Preparation and Molecular Dynamic Simulation of Superfine CL−20/TNT Cocrystal Based on the Opposite Spray Method." International Journal of Molecular Sciences 25, no. 17 (2024): 9501. http://dx.doi.org/10.3390/ijms25179501.

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In view of the current problems of slow crystallization rate, varying grain sizes, complex process conditions, and low safety in the preparation of CL−20/TNT cocrystal explosives in the laboratory, an opposite spray crystallization method is provided to quickly prepare ultrafine explosive cocrystal particles. CL−20/TNT cocrystal explosive was prepared using this method, and the obtained cocrystal samples were characterized by electron microscopy morphology, differential thermal analysis, infrared spectroscopy, and X-ray diffraction analysis. The effects of spray temperature, feed ratio, and pr

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Chen, Peng Yuan, Lin Zhang, Shun Guan Zhu, and Guang Bin Cheng. "Difference of Mixing and Cocrystallization of TNT and CL-20 Studied by Molecular Dynamics Simulation." Applied Mechanics and Materials 703 (December 2014): 215–19. http://dx.doi.org/10.4028/www.scientific.net/amm.703.215.

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For the purpose of studying the difference of mixing and cocrystallization of TNT(2,4,6-trinitrotoluene) and CL-20(2,4,6,8,10,12-hexanitrohexaazaisowurtzitane), molecular dynamics simulation(MD) was performed within Discover code. After the equilibrium of the system, the average bond length of trigger bond(Lave) is almost unchanged after mixing or cocrystallization. However, the largest bond length of trigger bond(Lmax) of CL-20 in cocrystal is shorter than that of it in pure CL-20, indicting the cocrystal is more difficult to be detonated than CL-20. The Lmax of TNT shows the same result. The

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Dudek, Marta K., Ewelina Wielgus, Piotr Paluch, et al. "Understanding the formation of apremilast cocrystals." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 75, no. 5 (2019): 803–14. http://dx.doi.org/10.1107/s205252061900917x.

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Apremilast (APR), an anti-psoriatic agent, easily forms isostructural cocrystals and solvates with aromatic entities, often disobeying at the same time Kitaigorodsky's rule as to the saturation of possible hydrogen-bonding sites. In this paper the reasons for this peculiar behavior are investigated, employing a joint experimental and theoretical approach. This includes the design of cocrystals with coformers having a high propensity towards the formation of both aromatic–aromatic and hydrogen-bonding interactions, determination of their structure, using solid-state NMR spectroscopy and X-ray c

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Bolla, Geetha, Vladimir Chernyshev, and Ashwini Nangia. "Acemetacin cocrystal structures by powder X-ray diffraction." IUCrJ 4, no. 3 (2017): 206–14. http://dx.doi.org/10.1107/s2052252517002305.

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Cocrystals of acemetacin drug (ACM) with nicotinamide (NAM),p-aminobenzoic acid (PABA), valerolactam (VLM) and 2-pyridone (2HP) were prepared by melt crystallization and their X-ray crystal structures determined by high-resolution powder X-ray diffraction. The powerful technique of structure determination from powder data (SDPD) provided details of molecular packing and hydrogen bonding in pharmaceutical cocrystals of acemetacin. ACM–NAM occurs in anhydrate and hydrate forms, whereas the other structures crystallized in a single crystalline form. The carboxylic acid group of ACM forms theacid–

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Losev, Evgeniy, та Elena Boldyreva. "The effect of amino acid backbone length on molecular packing: crystalline tartrates of glycine, β-alanine, γ-aminobutyric acid (GABA) and DL-α-aminobutyric acid (AABA)". Acta Crystallographica Section C Structural Chemistry 74, № 2 (2018): 177–85. http://dx.doi.org/10.1107/s2053229617017909.

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We report a novel 1:1 cocrystal of β-alanine with DL-tartaric acid, C3H7NO2·C4H6O6, (II), and three new molecular salts of DL-tartaric acid with β-alanine {3-azaniumylpropanoic acid–3-azaniumylpropanoate DL-tartaric acid–DL-tartrate, [H(C3H7NO2)2]+·[H(C4H5O6)2]−, (III)}, γ-aminobutyric acid [3-carboxypropanaminium DL-tartrate, C4H10NO2 +·C4H5O6 −, (IV)] and DL-α-aminobutyric acid {DL-2-azaniumylbutanoic acid–DL-2-azaniumylbutanoate DL-tartaric acid–DL-tartrate, [H(C4H9NO2)2]+·[H(C4H5O6)2]−, (V)}. The crystal structures of binary crystals of DL-tartaric acid with glycine, (I), β-alanine, (II) a

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Paneru, Tirth Raj, and Basanti Bhandari. "Computational evaluation on reactivity, stability, and Hirshfeld surface analysis of caffeine-maleic acid cocrystal: Insights into molecular interactions." Api Journal of Science 1 (December 31, 2024): 57–67. https://doi.org/10.3126/ajs.v1i1.75488.

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This work presents a computational evaluation of the caffeine-maleic acid cocrystal using density functional theory at the B3LYP/6–311++G(d,p) level of theory to gain a comprehensive understanding of molecular interaction. The purpose of this study is to use quantum chemical calculations to assess the strength of intra- and intermolecular interactions between API caffeine and coformer maleic acid, as well as within cocrystal, to predict the superiority of chemical reactivity and stability over API caffeine. The cocrystal was optimized, and geometrical parameters were compared to those paramete

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Kloda, Matouš, Irena Matulková, Ivana Císařová, et al. "Cocrystals of 2-Aminopyrimidine with Boric Acid—Crystal Engineering of a Novel Nonlinear Optically (NLO) Active Crystal." Crystals 9, no. 8 (2019): 403. http://dx.doi.org/10.3390/cryst9080403.

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Crystal engineering of novel materials for nonlinear optics (NLO) based on 2-aminopyrimidine yielded two molecular cocrystals with boric acid—trigonal (P3221 space group) 2-aminopyrimidine—boric acid (3/2) and monoclinic (C2/c space group) 2-aminopyrimidine—boric acid (1/2). In addition to crystal structure determination by single crystal X-ray diffraction, the cocrystals were characterized by powder X-ray diffraction and vibrational spectroscopy (FTIR and FT Raman). Large single crystals of the non-centrosymmetric cocrystal 2-aminopyrimidine—boric acid (3/2) were grown to study the optical pr

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Emami, Shahram, Mohammadreza Siahi-Shadbad, Khosro Adibkia, and Mohammad Barzegar-Jalali. "Recent advances in improving oral drug bioavailability by cocrystals." BioImpacts 8, no. 4 (2018): 305–20. http://dx.doi.org/10.15171/bi.2018.33.

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Introduction: Oral drug delivery is the most favored route of drug administration. However, poor oral bioavailability is one of the leading reasons for insufficient clinical efficacy. Improving oral absorption of drugs with low water solubility and/or low intestinal membrane permeability is an active field of research. Cocrystallization of drugs with appropriate coformers is a promising approach for enhancing oral bioavailability. Methods: In the present review, we have focused on recent advances that have been made in improving oral absorption through cocrystallization. The covered areas incl

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Tutughamiarso, Maya, Guido Wagner, and Ernst Egert. "Cocrystals of 5-fluorocytosine. I. Coformers with fixed hydrogen-bonding sites." Acta Crystallographica Section B Structural Science 68, no. 4 (2012): 431–43. http://dx.doi.org/10.1107/s010876811202561x.

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The antifungal drug 5-fluorocytosine (4-amino-5-fluoro-1,2-dihydropyrimidin-2-one) was cocrystallized with five complementary compounds in order to better understand its drug–receptor interaction. The first two compounds, 2-aminopyrimidine (2-amino-1,3-diazine) and N-acetylcreatinine (N-acetyl-2-amino-1-methyl-5H-imidazol-4-one), exhibit donor–acceptor sites for R 2 2(8) heterodimer formation with 5-fluorocytosine. Such a heterodimer is observed in the cocrystal with 2-aminopyrimidine (I); in contrast, 5-fluorocytosine and N-acetylcreatinine [which forms homodimers in its crystal structure (II

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Sathisaran, Indumathi, and Sameer Dalvi. "Engineering Cocrystals of Poorly Water-Soluble Drugs to Enhance Dissolution in Aqueous Medium." Pharmaceutics 10, no. 3 (2018): 108. http://dx.doi.org/10.3390/pharmaceutics10030108.

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Biopharmaceutics Classification System (BCS) Class II and IV drugs suffer from poor aqueous solubility and hence low bioavailability. Most of these drugs are hydrophobic and cannot be developed into a pharmaceutical formulation due to their poor aqueous solubility. One of the ways to enhance the aqueous solubility of poorlywater-soluble drugs is to use the principles of crystal engineering to formulate cocrystals of these molecules with water-soluble molecules (which are generally called coformers). Many researchers have shown that the cocrystals significantly enhance the aqueous solubility of

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Karagianni, Anna, Julian Quodbach, Oliver Weingart, et al. "Structural and Energetic Aspects of Entacapone-Theophylline-Water Cocrystal." Solids 3, no. 1 (2022): 66–92. http://dx.doi.org/10.3390/solids3010006.

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Pharmaceutical cocrystals are currently gaining interest among the scientific community, due to their great potential for providing novel crystalline forms with superior properties such as solubility, dissolution rate, bioavailability, and stability. Robust computational tools are valuable tools in the rationalization of cocrystal formation, by providing insight into the intermolecular interactions of multicomponent molecular solids. In this study, various computational techniques based on charge density analysis were implemented to assess structural and energetical perspectives of the interac

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Li, Zunhua, Yingzi Tan, Manhua Ding, Linli Tang, and Fei Zeng. "Keto-Adamantane-Based Macrocycle Crystalline Supramolecular Assemblies Showing Selective Vapochromism to Tetrahydrofuran." Molecules 29, no. 3 (2024): 719. http://dx.doi.org/10.3390/molecules29030719.

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Here, we report the synthesis of adamantane-based macrocycle 2 by combining adamantane building blocks with π-donor 1,3-dimethoxy-benzene units. An unpredictable keto-adamantane-based macrocycle 3 was obtained by the oxidation of 2 using DDQ as an oxidant. Moreover, a new type of macrocyclic molecule-based CT cocrystal was prepared through exo-wall CT interactions between 3 and DDQ. The cocrystal material showed selective vapochromism behavior towards THF, specifically, among nine volatile organic solvents commonly used in the laboratory. Powder X-ray diffraction; UV-Vis diffuse reflectance sp

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Rajendrakumar, Satyasree, Anuja Surampudi Venkata Sai Durga, and Sridhar Balasubramanian. "Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 77, no. 6 (2021): 946–64. http://dx.doi.org/10.1107/s205252062100980x.

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Compounds with more than one molecule in the crystallographic asymmetric unit (Z′ > 1) display a noticeably stronger propensity to form cocrystals. Deferiprone is an anti-thalassemia drug known to exhibit polymorphic behaviour. Previously, three polymorphs were reported out of which one of them exhibited Z′ > 1. In the present manuscript, a fourth polymorph of deferiprone was identified and it also possessed Z′ > 1. All the four polymorphs showed similar hydrogen bonding features and differed in crystal packing. The ability of deferiprone to crystallize as Z′ > 1 prompted us to inv

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Lee, Min-Jeong, Srinivasulu Aitipamula, Guang J. Choi, and Pui Shan Chow. "Agomelatine–hydroquinone (1:1) cocrystal: novel polymorphs and their thermodynamic relationship." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 75, no. 6 (2019): 969–77. http://dx.doi.org/10.1107/s2052520619011739.

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Polymorphism of active pharmaceutical ingredients (APIs) is of significance in the pharmaceutical industry because it can affect the quality, efficacy and safety of the final drug product. In this regard, polymorphic behavior of cocrystals is no exception because it can influence the development of cocrystals as potential drug formulations. The current contribution aims to introduce two novel polymorphs [forms (III) and (IV)] of agomelatine–hydroquinone (AGO-HYQ) cocrystal and to describe the thermodynamic relationship between the cocrystal polymorphs. All polymorphs were characterized using p

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Sun, Ying, Yang Ye, Luguang Qi, et al. "Tuning Solid-State Emission of 9-Anthraldehyde through Cocrystal Engineering." Crystals 13, no. 4 (2023): 595. http://dx.doi.org/10.3390/cryst13040595.

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The regulation of solid-state emission based on cocrystal engineering is an emerging strategy for developing next-generation luminescent materials. Here, three luminescent cocrystals (AA-DITFB, AA-TFTPA and AA-TCNB) of 9-anthraldehyde (9-AA) are reported, which exhibit a broad range of green-to-red emission. Tuning the photophysical properties of 9-AA via cocrystals is based on different mechanisms. Compared with single-component crystals, the difference in the emission properties of AA-DITFB and AA-TFTPA originates from the π–π interaction between chromophores. As for AA-TCNB, its prominent r

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Duan, Binghui, Xianming Lu, Hongchang Mo, Bojun Tan, Bozhou Wang, and Ning Liu. "Fabrication of CL-20/HMX Cocrystal@Melamine–Formaldehyde Resin Core–Shell Composites Featuring Enhanced Thermal and Safety Performance via In Situ Polymerization." International Journal of Molecular Sciences 23, no. 12 (2022): 6710. http://dx.doi.org/10.3390/ijms23126710.

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Safety concerns remain a bottleneck for the application of 2,4,6,8,10,12-hexanitro- 2,4,6,8,10,12-hexaazaisowurtzitane (CL-20)/1,3,5,7-tetranitro-1,3,5,7-tetrazacyclooctane (HMX) cocrystal. Melamine–formaldehyde (MF) resin was chosen to fabricate CL-20/HMX cocrystal-based core–shell composites (CH@MF composites) via a facile in situ polymerization method. The resulted CH@MF composites were comprehensively characterized, and a compact core–shell structure was confirmed. The effects of the shell content on the properties of the composites were explored as well. As a result, we found that, except

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