Results 61 to 70 of about 4,408 (188)
ChemMedChem, Volume 21, Issue 15, 14 August 2026.Antimicrobial resistance highlights the urgent need for novel FabI inhibitors. Using an integrated computational approach combining ConPhar pharmacophore modeling, FTMap surface mapping, and PLIP interaction profiling across experimental structures and structures from MD simulations, we identified a conserved binding core (Y156/Y157, A95) and ...
Pedro Tenório T. F. Leite +10 more
wiley +1 more source
In silico screening of dicarboxylic acids for cocrystallization with phenylpiperazine derivatives based on both cocrystallization propensity and solubility advantage [PDF]
Journal of Molecular Modeling, 2017 In silico screening was performed to search for binary solids in which a phenylpiperazine-derivative drug was cocrystallized with a dicarboxylic acid. The phenylpiperazine derivative could be any of 61 such drugs, while the dicarboxylic acid could be any of nine such acids.
openaire +2 more sources
CL-20-Based Cocrystal Energetic Materials: Simulation, Preparation and Performance
Molecules, 2020 The cocrystallization of high-energy explosives has attracted great interests since it can alleviate to a certain extent the power-safety contradiction.
Wei-qiang Pang +5 more
doaj +1 more source
Synthesis and Structure Solution of Ba[SeCN]2
Zeitschrift für anorganische und allgemeine Chemie, Volume 652, Issue 12, 3 August 2026.The new quasi‐binary selenocyanate Ba[SeCN]2 was synthesized by the reaction of barium hydroxide with ammonium selenocyanate. Its crystal structure was determined from powder X‐ray diffraction (PXRD) data. Additionally, density functional theory (DFT) analysis and Raman spectroscopy were performed.
Alena Shlyaykher +4 more
wiley +1 more source
Lippia umbellata Cav.: Chemical Composition, Insecticidal, and Antimicrobial Activities
Chemistry &Biodiversity, Volume 23, Issue 8, August 2026.Hexane extracts of Lippia umbellata leaves and flowers contain lupenone, α‐amyrin, and hentriacontane. They exhibit insecticidal activity against Drosophila melanogaster and inhibit AChE in vitro and in silico. Furthermore, the extracts can inhibit the growth of medically important bacteria and yeasts, including multidrug‐resistant strains.
José Guillermo Avila‐Acevedo +11 more
wiley +1 more source
Unzipping the Dimer in Primary Amides by Cocrystallization with Sulfoxides
Crystal Growth & Design, 2011 A systematic crystal engineering study was undertaken to investigate how different electronic substituents on the aromatic ring of primary aromatic amides impact the ability of the amide to cocrystallize with dibenzyl sulfoxide. Amides which cocrystallize with dibenzyl sulfoxide form 1:1 cocrystals containing a discrete N–H···O═S supramolecular synthon
Eccles, Kevin S. +3 more
openaire +2 more sources
Counterion Effects on the Properties and Reactivity of Charged Photoredox Catalysts
ChemPhotoChem, Volume 10, Issue 8, August 2026.The choice of a counterion for a charged photocatalyst has long been overlooked. In this review, we summarize recent reports on counterion effects in photocatalysis, providing readers with a comprehensive theoretical understanding and synthetic applications for the use of a carefully chosen counterion. Electrostatic interactions represent the strongest
Elina K. Taskinen, Burkhard König
wiley +1 more source
Vibrational Spectroscopy for Cocrystals Screening. A Comparative Study
Molecules, 2018 A recurrent problem faced by the pharmaceutical industry when formulating drug products concerns poorly soluble drugs, which, despite having desirable pharmacological activity, present limited bioavailability.
Marisa Rodrigues +2 more
doaj +1 more source
Acta Crystallographica Section C, Volume 82, Issue 8, Page 414-426, August 2026.The tendency for alkaloid–flavonoid cocrystal formation is found to be markedly different for theophylline (Tph) compared to its 8‐halo analogues. Through screening with 13 common flavonoids, Tph is found to form cocrystals with six flavonoids, whereas 8‐Cl‐Tph and 8‐Br‐Tph each form cocrystals with just two, myricetin and kaempferol.
Weijian Ye +2 more
wiley +1 more source
Replacement soaking for human tankyrase 2 enables studies on substrate analogues and inhibitors
Acta Crystallographica Section D, Volume 82, Issue 8, Page 998-1008, August 2026.Replacement soaking, also known as cross‐soaking, is a compelling method for solving complex structures in cases where traditional soaking and co‐crystallization approaches fail. This method is demonstrated with human tankyrase 2, and new crystal structures of complexes with nanomolar inhibitors and an analogue of the substrate NAD+ are reported ...
Johan Pääkkönen +3 more
wiley +1 more source