Article
Chemistry, Medicinal
Thipashini Ganesan, Prakash Muthudoss, Raja Sekhar Voguri, Subhas Ghosal, Eddy Yii Chung Ann, Jayson Kwok, Sajid Syed Shahnawaz, Muhammad Firdaus Omar, Ravikiran Allada, Hong Heng See
Summary: Drug-drug cocrystallization was demonstrated for the first time in this study, showing signs of heterosynthon formation in structural analysis. Experimental results indicated specific and limited stability and dissolution rate properties of the cocrystal.
JOURNAL OF PHARMACEUTICAL SCIENCES
(2022)
Article
Pharmacology & Pharmacy
Zeen Yang, Yinghong Yang, Mengyuan Xia, Wenjuan Dai, Bingqing Zhu, Xuefeng Mei
Summary: This study aimed to improve the solubility and bioavailability of abiraterone acetate (ABA). Various salts and cocrystals of ABA were successfully synthesized, with ABA-TAA cocrystal showing significant enhancements in solubility and intrinsic dissolution rates. Gelation was unexpectedly observed in ABA-MA salt and ABA-SAC salt in pH 2.0 buffer solution.
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2022)
Article
Chemistry, Multidisciplinary
Indumathi Sathisaran, Sameer Vishvanath Dalvi
Summary: The study describes the synthesis of new eutectic and cocrystal of Nevirapine with enhanced dissolution, demonstrating potential applications in biopharmaceuticals.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Pharmacology & Pharmacy
Artem O. Surov, Ksenia V. Drozd, Anna G. Ramazanova, Andrei V. Churakov, Anna V. Vologzhanina, Elizaveta S. Kulikova, German L. Perlovich
Summary: Polymorphism is a common phenomenon in molecular crystals and has a significant impact on drug development. This study obtained and characterized a new polymorphic form of the drug carbamazepine (CBZ) cocrystal with methylparaben (MePRB), as well as a channel-like cocrystal with highly disordered coformer molecules, using various analytical methods. The structural analysis revealed a close resemblance between the novel form II and previously reported form I of the [CBZ + MePRB] cocrystal. The discovered form II showed superior thermodynamic stability and dissolution performance, making it a more promising solid form for pharmaceutical development.
Article
Pharmacology & Pharmacy
Mengyuan Xia, Yihua Jiang, Yinxiang Cheng, Wenjuan Dai, Xiaoyi Rong, Bingqing Zhu, Xuefeng Mei
Summary: In this study, new solid forms of Ruc were prepared through cocrystallization to improve its oral exposure. The cocrystals of Ruc-Thp MH, Ruc-Mal, and Ruc-Emal were obtained and characterized. It was found that Ruc-Thp MH had higher solubility and bioavailability compared to Ruc-Cam.
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2023)
Article
Chemistry, Multidisciplinary
Poonam Deka, Diptajyoti Gogoi, Khaled Althubeiti, Dharmaraj R. Rao, Ranjit Thakuria
Summary: Five cocrystals of the antiviral drug favipiravir with theophylline and GRAS coformers were successfully synthesized, with the solubility of the cocrystals showing a correlation with the coformer solubility. The crystal structure analysis revealed different types of chemical bonds in different cocrystals, and the incorporation of nutraceuticals provided additional health benefits. The Fav.Theo cocrystal may have potential in treating patients with COPD or asthma along with viral infections.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Chemistry, Inorganic & Nuclear
Dennis Enkelmann, Gregor Lipinski, Klaus Merz
Summary: 2-cyanopyridine and 4-cyanopyridine were investigated for the controlled synthesis of cocrystals using the pK(a) rule. Cocrystals were designed with oxalic, glutaric, and adipic acids, and analyzed by single crystal X-ray diffraction. UNI Force Field Calculations were used to compare the intermolecular potentials of the main interactions of the crystal structures to gain deeper insight into the aggregation behavior of the designed cocrystals.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2021)
Article
Pharmacology & Pharmacy
Ziyao Gao, Shuyu Liu, Changquan Calvin Sun
Summary: This study prepared and characterized new crystal forms of berberine chloride with different organic acids. The new crystal forms exhibited lower hygroscopicity and higher melting points, with the crystal form having stronger ionic interactions with the quaternary ammonium cation showing higher melting point and lower dissolution rate.
INTERNATIONAL JOURNAL OF PHARMACEUTICS
(2022)
Article
Chemistry, Medicinal
Hongmei Yu, Li Zhang, Meiju Liu, Dezhi Yang, Guorong He, Baoxi Zhang, Ningbo Gong, Yang Lu, Guanhua Du
Summary: In this study, five novel solid forms of ketoconazole were obtained using different methods, which significantly improved its solubility in water. The cocrystal form with glutaric acid showed the highest solubility increase. This research provides a new approach to enhance the solubility and modify the release profile of poorly water-soluble drugs like ketoconazole.
Article
Chemistry, Multidisciplinary
Srinivasulu Aitipamula, Loke Pei Shan, Krishna M. Gupta
Summary: The emergence of cocrystals as alternative solid forms for novel drug product development highlights the importance of polymorphism studies in cocrystals. Two novel polymorphs of a cocrystal involving an anti-inflammatory and antioxidative active ingredient, phloretin (PHL), and a pharmaceutically acceptable coformer, nicotinamide (NA), were structurally characterized. The study of these polymorphs and their phase transformations revealed the impact of polymorphism on the physicochemical properties of cocrystals, with Form I being the most stable under ambient conditions.
Article
Chemistry, Multidisciplinary
Yingquan Hao, Ying Chieh Hung, Yusuke Shimoyama
Summary: Drug modification via cocrystals has high flexibility and machine learning algorithms, especially using space-charge descriptors, show superior performance in rapidly screening cocrystal formation. This study developed two new ML algorithms using space-charge descriptors and demonstrated their accuracy in predicting cocrystal formation. The predicted formation of new cocrystals was experimentally confirmed.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Medicine, Research & Experimental
Makoto Kataoka, Ayaka Yonehara, Keiko Minami, Toshihide Takagi, Shinji Yamashita
Summary: This study demonstrates the control of cocrystal dissolution in vitro and in vivo by utilizing drug supersaturation/precipitation based on the solubility product. A cocrystal model, KTZ-4ABA, was used and the presence of 4ABA in the dissolution media significantly reduced the dissolution rate of KTZ-4ABA and regulated the supersaturation/precipitation of KTZ. In vitro dissolution study showed that the combined solid form of KTZ-4ABA and a ten-fold amount of 4ABA lowered the degree of KTZ supersaturation without precipitation. An in vivo study with rats confirmed the control of cocrystal dissolution in the gastrointestinal tract. Overall, this study demonstrates the promising strategy of using cocrystal formulations for oral use.
MOLECULAR PHARMACEUTICS
(2023)
Article
Pharmacology & Pharmacy
Jinhui Li, Xinghui Hao, Chenguang Wang, Haiyan Liu, Lianchao Liu, Xin He, Changquan Calvin Sun
Summary: The bioavailability of MTZ can be significantly increased and the drug dosage reduced by preparing a new cocrystal between MTZ and EG.
Article
Chemistry, Multidisciplinary
Jupally Prashanth, Artem O. Surov, Ksenia V. Drozd, German L. Perlovich, Sridhar Balasubramanian
Summary: Nilutamide is used in the treatment of prostate cancer. It was found that cocrystallization of nilutamide with adenine and orotic acid monohydrate resulted in the formation of four novel solid forms. The crystal structures were determined by X-ray diffraction, revealing the presence of multiple symmetry-independent molecules in two of the forms. The [Nil + Adn] cocrystal showed higher solubility compared to pure Nil.
Article
Biochemistry & Molecular Biology
Wenwen Liu, Ru Ma, Feifei Liang, Chenxin Duan, Guisen Zhang, Yin Chen, Chao Hao
Summary: This study investigated the impact of cocrystallization on drug dissolution rate, showing that resveratrol could decrease the dissolution rate and solubility of aripiprazole, while kaempferol increased the dissolution rate under certain conditions. Different cocrystal forms also led to varied effects on drug solubility indicators.
Article
Chemistry, Physical
Xinlei Chen, Shiyi Chen, Xuele Lin, Jingxuan Zhou, Xingjun Gao, Yaoqi Zhen, Xiaodan Ma, Shouwen Jin, Linfang Shi, Hui Liu, Daqi Wang
Summary: Nine mixed-ligand Cd2+ complexes with different geometric structures were synthesized and characterized. The complexes exhibit various coordination modes and form both intra- and intermolecular hydrogen bonds.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Rupali Mahajan, Abhishek Sharma, Bhagyashree Patra, Lijo Mani, Parul Grover, Sandeep Kumar, Santosh Kumar Guru, Gananadhamu Samanthula, Amol G. Dikundwar, Amit Asthana
Summary: This research article provides a comprehensive characterization and toxicological assessment of a photoisomeric impurity of the antianemic drug Roxadustat. The impurity has a distinct structure compared to the drug and its formation due to light exposure is a concern. Through various experiments, including single crystal XRD, physicochemical characterization, and in vitro cytotoxicity assays, the researchers confirmed the structure of the impurity, evaluated its conversion with Roxadustat, and assessed its toxicological activity. These findings contribute to the understanding of drug stability, safety, and formulation development.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Laila S. Alqarni, Azzah M. Alghamdi, Nuha Y. Elamin, A. Rajeh
Summary: The solution casting method was used to produce a new type of nanocomposites made of chitosan, gelatin, and co-doped ZnO nanoparticles. The addition of 3.5% co-doped ZnO nanoparticles improved the physicochemical characteristics and antimicrobial effects of the nanocomposites, indicating their significant potential in food packaging and energy storage.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Ruchi Gaur
Summary: The structure and intermolecular interactions of a newly synthesized bis-chalcone THXA were studied using experimental and computational methods. The importance of non-covalent interactions such as pi center dot center dot center dot pi, C-H center dot center dot center dot S, and C-H center dot center dot center dot pi was revealed.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Andrii Bazylevich, Leonid Patsenker, Sarit Aviel-Ronen, Gary Gellerman
Summary: Drug combination therapy is commonly used for treating various skin disorders, but its effectiveness is often limited. In this study, researchers synthesized conjugates of anti-pigmenting drugs and hyaluronic acid (HA) to improve treatment efficacy. These HA-drug conjugates exhibited measurable drug release profiles and demonstrated superior depigmentation effects compared to control groups in a swine model.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Xiaodan Ma, Xinlei Chen, Yaoqi Zhen, Xunjie Zheng, Chengzhe Shi, Shouwen Jin, Bin Liu, Bin Chen, Daqi Wang
Summary: Cocrystallization experiments between minoxidil and aryl acids coformers resulted in the successful formation of multi-component samples. The nature of these samples was determined using various techniques and their structural and supramolecular aspects were investigated. The outcomes revealed the importance of nonbonding contacts and different types of interactions in stabilizing and expanding the crystal structures.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Najla A. Alshaye, Magdy A. Ibrahim, Al-Shimaa Badran
Summary: The chemical behavior of 3-substituted-6,8-dimethylchromones towards phenylhydrazine was examined. Different reaction conditions produced various products, and the molecular geometries and reactivity descriptors of the compounds were also investigated. The results suggest that these compounds are suitable for nonlinear optical applications.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Hayette Alliouche, Houria Bouria, Rafik Bensegueni, Mounia Guergouri, Abdelmalek Bouraiou, Ali Belfaitah
Summary: In this paper, a combined experimental and theoretical study was conducted to synthesize and characterize new 2-quinolone-piperidine and -morpholine hybrids. The results from experiments were validated using computational calculations, and the affinity between these compounds and Acetylcholinesterase/Butyrylcholinesterase was estimated through molecular docking.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Wei-Min Chen, Juan-Juan Shao, Yi Zhang, Zhen-Dong Xue, Peng-Lai Liu, Jian-Ling Ni, Li-Zhuang Chen, Qiang Gao, Fang-Ming Wang
Summary: This study synthesized and characterized a novel Mn-based LMOF, and achieved good results in detecting heavy metal Al3+ in water, showing good stability, high selectivity and sensitivity. This provides new insights into the potential applications of Mn-based MOFs in chemical sensing.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Jun-Xia Li, Yi-Jing Lu, Ke-Ying Quan, Li-Bing Wu, Xun Feng, Wei-Zhou Wang
Summary: This study synthesized two cobalt(II) complexes and analyzed their crystal structures using single-crystal X-ray diffraction. The results showed that the crystal structures of these complexes were different, and they exhibited different crystal packing and magnetic properties.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Yang Li, Yan Zhang, Hong Xu, Min Li, Zhen Li, Zi-yu Song, Ji-shi Chen, Yan-Jun Liu, Yong Sun, Zhao Yang
Summary: This study reports the synthesis and solid-state characterization of a new pharmaceutical cocrystal, PRO-BPE, which can enhance the solubility of the highly water-insoluble prodrug probenecid. The PRO-BPE cocrystals were found to have superior water solubility compared to pure PRO. This research provides valuable insights into improving the solubility of poorly soluble drugs.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Lucas G. B. Felicio, Bianca B. M. Vieira, Ivana S. Lula, Renata Diniz, Frank Alexis, Flavio B. Miguz, Frederico B. De Sousa
Summary: A novel spiropyran derivative was synthesized for heavy metals sensing in water. The results demonstrated that the new derivative can serve as a rapid, sensitive, and simple tool for detecting Hg2+ ions in water with high selectivity.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Junqing Meng, Jie Wang, Lijuan Wang, Chunhui Lyu, Haiyan Chen, Yingpei Lyu, Baisheng Nie
Summary: Material modification with low surface energy can achieve lower surface free energy on micro-and nano-rough structures, which is crucial for developing superhydrophobic surfaces. In this study, attapulgite (APT) was modified with alkylamine, alkylammonium salt, and stearic acid, and the interaction between low surface materials and attapulgite was explained. The results showed that the hydrophobicity of APT was significantly modified by the modifiers, and the surface free energy of the composites first decreased and then increased with increasing molecular number of low surface energy monomers.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Karan Goswami, Dipak Das, Parthasarathi Bera, Sounak Roy, Md. Motin Seikh, Prasanta Kumar Sinha, Arup Gayen
Summary: This work presents the development of a simple and highly active heterogeneous Pd catalyst for Suzuki-Miyaura carbon-carbon cross-coupling reaction. The NiPdFe-1 catalyst shows the best activity and stability among the prepared catalysts. It efficiently promotes the coupling reaction between aryl bromide and phenyl boronic acid under mild reaction conditions with high isolated yields.
JOURNAL OF MOLECULAR STRUCTURE
(2024)
Article
Chemistry, Physical
Ekta Pardhi, Devendra Singh Tomar, Rahul Khemchandani, Gananadhamu Samanthula, Pankaj Kumar Singh, Neelesh Kumar Mehra
Summary: The main aim of this study was to prepare a drug-drug coamorphous system to improve the physiochemical properties, solubility and stability of Apremilast and Indomethacin. Various solid-state characterization techniques were used to characterize the prepared system. Molecular level interactions were studied using molecular modeling and ATR-FTIR and 1H NMR. Solubility and dissolution studies showed the benefits of the coamorphous system. The system was found to be stable for a period of five months. Permeation study also demonstrated improved flux for both drugs compared to their crystalline forms. The coamorphous system showed anti-psoriatic and anti-melanogenic activity based on molecular docking results. Overall, the developed CAM-based supersaturated system exhibited improved physicochemical properties and physical stability.
JOURNAL OF MOLECULAR STRUCTURE
(2024)