Article
Chemistry, Physical
Akihiko Nakamura, Naoya Kobayashi, Nobuyasu Koga, Ryota Iino
Summary: A thermostable enzyme PET2 was engineered for improved hydrolytic activity against polyethylene terephthalate (PET), with mutations in surface charge and formation of additional disulfide bond enhancing activity. The best mutant, PET2 7M, showed increased melting temperature and hydrolytic activity compared to wildtype PET2, with optimal temperature for hydrolysis being 8 degrees C higher and activity being 6.8 times higher at that temperature. These modifications led to enhanced binding rate and long-term thermal stability of PET2 7M at the optimal temperature.
Article
Chemistry, Physical
Sunil Kumar Nechipadappu, Anuja Venkata Sai Durga Surampudi, Sistla Ramakrishna
Summary: This study reports nine novel salts of domperidone (DMP) with different coformers. The crystal structures were determined using single-crystal X-ray diffraction (SC-XRD), and the salts were characterized by spectroscopy, thermal analysis, and powder X-ray diffraction. The solubility and dissolution studies showed significant improvements in DMP-ACA, DMP-GLA, and DMP-ADA salts, indicating their potential as alternative formulations with enhanced drug release.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Biochemistry & Molecular Biology
Ute F. Roehrig, Somi Reddy Majjigapu, Pierre Vogel, Aline Reynaud, Florence Pojer, Nahzli Dilek, Patrick Reichenbach, Kelly Ascencao, Melita Irving, George Coukos, Olivier Michielin, Vincent Zoete
Summary: This study presents an extension of a highly efficient IDO1 inhibitor series, with the best compound showing strong inhibitory effects at both enzymatic and cellular levels. The research provides enzymatic inhibition data for nearly 100 new compounds and X-ray diffraction data for one compound in complex with IDO1, shedding light on the mechanisms behind the drop in activity observed in diverse haem-binding inhibitor scaffolds when extended to pocket B. These findings offer valuable insights for the future design of IDO1 inhibitors.
JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY
(2022)
Article
Pharmacology & Pharmacy
Kyriaki Hatziagapiou, Kostas Bethanis, Eleni Koniari, Elias Christoforides, Olti Nikola, Athena Andreou, Aimilia Mantzou, George P. Chrousos, Christina Kanaka-Gantenbein, George I. Lambrou
Summary: Phytocannabinoids, such as CBD, have anticancer properties, but their high lipophilicity limits their solubility, stability, and bioavailability. This study investigates the in vitro effects of CBD and its inclusion complexes with cyclodextrins (CDs) on cancer cell lines. The study demonstrates that CBD complexed with methylated beta-CDs exhibits enhanced solubility and improved efficacy against cancer cells, suggesting the potential of cannabinoids as inhibitors of cancer growth.
Article
Chemistry, Physical
H. R. Rajegowda, B. S. Chethan, Riyaz Ur Rahaman Khan, N. K. Lokanath, P. A. Suchetan, P. Raghavendra Kumar
Summary: Molecular salts were synthesized and characterized using NMR and spectroscopy. The crystal structures of the salts were determined by X-ray diffraction, and the intermolecular interactions were confirmed by Hirshfeld surface analysis. The thermal stability of the salts was investigated by thermogravimetric analysis, and the optimized structures and molecular properties were studied using density functional theory.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Biochemistry & Molecular Biology
Sandesh Deshpande, Eric Altermann, Vijayalekshmi Sarojini, J. Shaun Lott, T. Verne Lee
Summary: Nonribosomal peptide synthetases (NRPSs) are multi-modular enzymes that produce various bioactive peptides, with dynamic proteins characterized by extensive interdomain communications. The crystal structure of multidomain fragments of NRPSs has helped elucidate crucial interdomain interactions, including the novel helix-turn-helix motif playing a major role in the interface between the PCP and R domains. This information may provide insights into the peptide termination reaction catalyzed by the R domain and potential implications in engineering NRPSs for synthesizing novel peptide products.
JOURNAL OF BIOLOGICAL CHEMISTRY
(2021)
Article
Pharmacology & Pharmacy
Christian Rodriguez-Ruiz, Pedro Montes-Tolentino, Jorge Guillermo Dominguez-Chavez, Hugo Morales-Rojas, Herbert Hopfl, Dea Herrera-Ruiz
Summary: A cocrystal of the antihypertensive drug chlorthalidone and caffeine was synthesized, which showed improved solubility and dissolution behavior compared to chlorthalidone alone. The stability and dissolution properties of the cocrystal make it a promising candidate for the development of solid dosage forms with lower drug doses and fewer adverse effects.
Article
Biochemistry & Molecular Biology
Marek Krol, Grzegorz Slifirski, Jerzy Kleps, Piotr Podsadni, Ilona Materek, Anna E. Koziol, Franciszek Herold
Summary: This article presents the synthesis of new chiral 3-(piperidin-3-yl)-1H-indole derivatives through the N-alkylation of corresponding diastereomers. The use of single crystal X-ray crystallography allowed for determination of molecular structures and absolute configurations. Spectroscopic analysis confirmed the consistency of the determined structures.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Physical
V. Olijnyk, B. Dziuk
Summary: In the study, the behavior of Cu(II)/Cu(I) redox couple in CuX2-R2S system was explored under anhydrous and anaerobic conditions, showing that the Cl-Br substitution and the replacement of propyl group by allyl group were critical for tuning reduction potentials and trapping oxidation by-products. The trinuclear mixed-valence copper aggregates were found to play a crucial role in the evolution of the redox process. Moreover, crystal structures of intermediate and end product species were determined by single crystal X-ray diffraction, providing insights into the formation of sulfoxide and porous chiral networks.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Physical
Shunan Kaping, Hakani Daioo Sympli, Labet Bankynmaw Marpna, Anitha Kandasamy, Jai N. Vishwakarma
Summary: A multi-step synthesis of adamantyl-pyrazolo[1,5-a]pyrimidine derivatives using ultrasound irradiation has been described. The synthesis involves combining two bioactive units, adamantanamine and pyrazolo[1,5-a]pyrimidine templates, to form a new chemical compound. The hybrids were successfully synthesized with good to excellent yields using ultrasound irradiation of N-(adamantan-1-yl)-3-amino-1H-pyrazole-4-carboxamide with formylated active proton compounds. The synthesized derivatives were characterized using spectral and analytical data, and the desired hybrid was confirmed through X-ray crystallography.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Inorganic & Nuclear
Zhao-Di Zhou, Zi-Long Xu, Dan Wang, Lin-Fang Jia, Han-Qing Zhao, Bao-Yi Yu, Chong-Chen Wang
Summary: Two coordination polymers with one- and two-dimensional architectures were synthesized using Zn(II) ion and different organic linkers. The two polymers displayed effective, sensitive, and selective abilities towards Fe3+ and Cr2O72- ions, while CP-1 showed better performance in sensing metamitron and CP-2 was highly sensitive towards imidacloprid. The quenching of fluorescence intensity involves the inner filter effect and the fluorescence resonance energy transfer effect.
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Frederik Peissert, Louis Pluss, Anna Maria Giudice, Tiziano Ongaro, Alessandra Villa, Abdullah Elsayed, Lisa Nadal, Sheila Dakhel Plaza, Luigi Scietti, Emanuele Puca, Roberto De Luca, Federico Forneris, Dario Neri
Summary: Programmed cell death protein 1 (PD-1) is an immunoregulatory target that can be targeted by different monoclonal antibodies for cancer therapy. In this study, researchers identified a new anti-PD-1 antibody with unique binding specificity and demonstrated its ability to block the interaction between PD-1 and PD-L1.
Article
Biochemistry & Molecular Biology
Elias Christoforides, Athena Andreou, Andreas Papaioannou, Kostas Bethanis
Summary: This study investigates the inclusion complexes of piperine with various cyclodextrins. The crystal structure analysis reveals the formation of stable 1:2 guest:host inclusion complexes in different cyclodextrins. The phase-solubility studies indicate different stoichiometry for the complexes formed between piperine and cyclodextrins.
Article
Clinical Neurology
Wolfgang H. Jost, Lars Toenges
Summary: In Parkinson's disease, the focus has traditionally been on motor symptoms and dopaminergic therapy. However, the importance of non-motor symptoms has gained recognition, highlighting the need for treatment of non-dopaminergic deficits. Adenosine A (2A) receptor antagonists have been identified as an additional therapy, as they can modulate the striato-thalamo-cortical loops.
FORTSCHRITTE DER NEUROLOGIE PSYCHIATRIE
(2022)
Article
Immunology
Mohamed Shanavas, Soi-Cheng Law, Mark Hertzberg, Rodney J. Hicks, John F. Seymour, Zhixiu Li, Lilia Merida de Long, Karthik Nath, Muhammed B. Sabdia, Jay Gunawardana, Maher K. Gandhi, Colm Keane
Summary: This study found that clonally expanded intratumoral TCR repertoires are associated with iPET(+) and that the blood can be used to track tumor-associated antigen-specific clonotypes. The diversity of TCR repertoire, relationships between intratumoral and circulating repertoire, and phenotypes of expanded clonotypes were explored in patients with high-risk DLBCL. The majority of shared clonotypes were CD8(+) PD-1(HI) T cells, and CD8(+) T cells had the largest clonal expansions in tumor and blood.
CLINICAL & TRANSLATIONAL IMMUNOLOGY
(2021)
