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Designing novel anti-plasmodial quinoline-furanone hybrids: computational insights, synthesis, and biological evaluation targeting lactate dehydrogenase.
RSC Adv
June 2024
Center for Global Health Research, Saveetha Medical College, Saveetha Institute of Medical and Technical Sciences India
To combat resistance against current antimalarials, modifying key pharmacophores and exploring novel parasite-specific drug targets remained one of the key drug design strategies. The resistance to quinoline-based antimalarials arises often due to the efflux of the drug. Hence, the development of newer agents containing bulkier pharmacophores will enable medicinal chemists to counteract drug resistance.
View Article and Find Full Text PDFSelective Activation of Chalcogen Bonding: An Efficient Structuring Tool toward Crystal Engineering Strategies.
Acc Chem Res
February 2024
Univ Rennes, CNRS, ISCR - UMR 6226 (Institut des Sciences Chimiques de Rennes), Campus de Beaulieu, 35042 Rennes, France.
ConspectusAmong the noncovalent interactions available in the toolbox of crystal engineering, (ChB) has recently entered the growing family of σ-hole interactions, following the strong developments based on the halogen bonding (XB) interaction over the last 30 years. The monovalent character of halogens provides halogen bonding directionality and strength. Combined with the extensive organic chemistry of Br and I derivatives, it has led to many applications of XB, in solution (organo-catalysis, anion recognition and transport), in the solid state (cocrystals, conducting materials, fluorescent materials, topochemical reactions, .
View Article and Find Full Text PDFElectronic origins of the stereochemistry in β-lactam formed through the Staudinger reaction catalyzed by a nucleophile.
RSC Adv
November 2023
Department of Chemistry, School of Science, Shiraz University Shiraz 71454 Iran
This paper evaluates the electronic effects of molecular substituents on the stereoselectivity of the umpolung Staudinger catalytic reaction. This is especially important because experimental studies on constructing the β-lactam ring, a core structure of most antibiotics, through catalyzed Staudinger reactions have been massively progressing over the last century. Yet, there is a necessity for an in-depth understanding of the reaction mechanisms to help chemists, working on the well-established discoveries, improve these to optimize the stereoselectivity and yield of synthetic methods.
View Article and Find Full Text PDFNew Insights on the Activity and Selectivity of MAO-B Inhibitors through In Silico Methods.
Int J Mol Sci
May 2023
"Coriolan Dragulescu" Institute of Chemistry, 24 Mihai Viteazu Ave., 300223 Timisoara, Romania.
To facilitate the identification of novel MAO-B inhibitors, we elaborated a consolidated computational approach, including a pharmacophoric atom-based 3D quantitative structure-activity relationship (QSAR) model, activity cliffs, fingerprint, and molecular docking analysis on a dataset of 126 molecules. An AAHR.2 hypothesis with two hydrogen bond acceptors (A), one hydrophobic (H), and one aromatic ring (R) supplied a statistically significant 3D QSAR model reflected by the parameters: R = 0.
View Article and Find Full Text PDFPhysicochemical properties, drug likeness, ADMET, DFT studies, and in vitro antioxidant activity of oxindole derivatives.
Comput Biol Chem
June 2023
Sivas Cumhuriyet University, Math. and Sci. Edu., 58140 Sivas, Turkey.
Poor pharmacokinetic and safety profiles create significant hurdles in the drug development process. This work focuses on a detailed understanding of drug discovery interplay among physicochemical, pharmacokinetic, toxicity endpoints, and antioxidant properties of oxindole derivatives. DFT compıutations were also performed at B3LYP/6-311G** level to evaluate the physicochemical properties, global reactivity features, and intramolecular interactions.
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