Results 61 to 70 of about 25,555 (231)

Targeting hexokinase 2 for oral cancer therapy: structure-based design and validation of lead compounds

Frontiers in Pharmacology
The pursuit of small molecule inhibitors targeting hexokinase 2 (HK2) has significantly captivated the field of cancer drug discovery. Nevertheless, the creation of selective inhibitors aimed at specific isoforms of hexokinase (HK) remains a formidable ...
Purbali Chakraborty, Purbali Chakraborty, Syeda Lubna, Shouvik Bhuin, Deepika K., Manab Chakravarty, Trinath Jamma, Trinath Jamma, Perumal Yogeeswari, Perumal Yogeeswari   +9 more
doaj   +1 more source

Crystal structure of 1-methyl-2-[(E)-2-(4-methylphenyl)ethenyl]-4-nitro-1H-imidazole

Acta Crystallographica Section E, 2014
In the title molecule, C13H13N3O2, the planes of the benzene and imidazole rings form a dihedral angle of 7.72 (5)°. In the crystal, molecules are linked by weak C—H...N and C—H...O hydrogen bonds, forming layers parallel to (100).
Hayette Alliouche, Abdelmalek Bouraiou, Sofiane Bouacida, Hocine Merazig, Ali Belfaitah   +4 more
doaj   +1 more source

DeCAF—Discrimination, Comparison, Alignment Tool for 2D PHarmacophores

Molecules, 2017
Comparison of small molecules is a common component of many cheminformatics workflows, including the design of new compounds and libraries as well as side-effect predictions and drug repurposing.
Marta M. Stepniewska-Dziubinska, Piotr Zielenkiewicz, Pawel Siedlecki   +2 more
doaj   +1 more source

Topological pharmacophores: pros & cons of QSARs based on 2D pharmacophore fingerprints [PDF]

Chemistry Central Journal, 2008
Topological (2D) Fuzzy Pharmacophore Triplets (2D-FPT), using the number of interposed bonds to measure separation between the atoms representing pharmacophore types, were employed to establish and validate Quantitative Structure-Activity Relationships (QSAR).
openaire   +2 more sources

Biomaterial design strategies for enhancing mitochondrial transplantation therapy

BMEMat, EarlyView.
Biomaterials to facilitate mitochondrial transplantation therapy: biomaterials as barriers to protect mitochondria from pathophysiological microenvironments, like osmotic stress caused by the excessive concentration of calcium ion, reactive oxygen species, and advanced glycation end products; biomaterials integrating with biochemical cues to improve ...
Shaoyang Kang, Yushan Zhang, Hang Li, Sirui Peng, Donghao Lyu, Chunxiao Zhou, Sheng Ding, Zujian Feng, Pingsheng Huang, Chuangnian Zhang, Hongjun Wang, Deling Kong, Weiwei Wang   +12 more
wiley   +1 more source

From Bench to Bioactivity: An Integrated Medicinal Development Based on Kinetic and Simulation Assessment of Pyrazolone-Oxadiazole Coupled Benzamide as Promising Inhibitors of Diabetes Mellitus

Pharmaceuticals
Background: In this research work, novel pyrazolone-derived oxadiazole-based benzamide derivatives (1–10) were synthesized through unique and facile synthetic routes.
Manal M. Khowdiary, Shifa Felemban
doaj   +1 more source

Enantioselective Synthesis of Sulfinamidines via Asymmetric Rhodium–Catalyzed Imidation of Sulfenamides

ChemistryEurope, EarlyView.
In this work, a catalytic enantioselective imidation approach is presented for the preparation of enantioenriched sulfinamidines from sulfenamides, employing a chiral dirhodium(II) tetracarboxylate catalyst. This method enables the imidation of N,N‐bisalkyl sulfenamides in yields of up to 98% and enantiomeric ratios up to 98:2, with a catalyst loading ...
Michael Andresini, Théo Bissonnier, Juline Courtois, Pascal Retailleau, Benjamin Darses, Jean‐François Poisson, Tanguy Saget, Philippe Dauban   +7 more
wiley   +1 more source

Boron Neutron Capture Therapy at a Crossroads: Translational Gap and Emerging Delivery Agents

Chemistry – A European Journal, EarlyView.
This review surveys recent advances in boron delivery agents for BNCT, emphasizing the shift from classical small molecules to multifunctional nanocarriers and theranostic systems. By integrating targeting, imaging, and therapy, next‐generation boron compounds aim to bridge the gap between (bio)chemical innovation and clinical translation.
Christoph Selg, Evamarie Hey‐Hawkins
wiley   +1 more source

Dihydroquinazolinones by Titanocene‐Catalyzed Reductive Radical Addition to Quinazolinones

Chemistry – A European Journal, EarlyView.
Tri‐ and tetracyclic dihydroquinazolinones or quinazolinones by titanocene catalysis: A highly diastereoselective and efficient reductive radical addition to quinazolinones enables an unprecedented entry to pharmaceutically relevant dihydroquinazolinones by avoiding the interception of radical intermediates prior to the slow radical addition.
Thomas Heinrichs, Fabian Lang, Konstantin Woitol, Jana Vohn, Andreas Schneider, Andreas Gansäuer   +5 more
wiley   +1 more source

3D QSAR studies, pharmacophore modeling, and virtual screening of diarylpyrazole–benzenesulfonamide derivatives as a template to obtain new inhibitors, using human carbonic anhydrase II as a model protein

Journal of Enzyme Inhibition and Medicinal Chemistry, 2017
A 3D-QSAR modeling was performed on a series of diarylpyrazole-benzenesulfonamide derivatives acting as inhibitors of the metalloenzyme carbonic anhydrase (CA, EC 4.2.1.1).
Yeganeh Entezari Heravi, Hassan Sereshti, Ali Akbar Saboury, Jahan Ghasemi, Marzieh Amirmostofian, Claudiu T. Supuran   +5 more
doaj   +1 more source