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| http://dx.doi.org/10.1186/1758-2946-6-S1-O10 | DOI Listing |
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Comparative assessment of physics-based in silico methods to calculate relative solubilities.
J Comput Aided Mol Des
October 2024
Bayer AG, Pharmaceuticals, Structural Biology & Computational Design, Wuppertal, Germany.
Article Synopsis
- Relative solubilities play a vital role in fields such as pharmaceuticals, agriculture, and environmental chemistry, impacting formulation and synthesis processes.
- The study evaluates different computational methods, including COSMO-RS and various molecular dynamics approaches, for predicting solubility across 200 solvent-solute pairs.
- Results reveal that compound multimerization significantly influences solubility predictions, with varying levels of accuracy among the methods based on the specific solute and technique used.
Arenicolide Family Macrolides Provide a New Therapeutic Lead Combating Multidrug-Resistant Tuberculosis.
Angew Chem Int Ed Engl
January 2025
Natural Products Research Institute, College of Pharmacy, Seoul National University, 1 Gwanak-ro, Gwanak-gu, 08826, Seoul, Republic of Korea.
Article Synopsis
- - The study highlights the urgent issue of multidrug-resistant (MDR) and extensively drug-resistant (XDR) Mycobacterium tuberculosis (Mtb), which poses a global health threat.
- - Researchers discovered eight new compounds called arenicolides from a bacterium found in the gut of black oil beetles, including arenicolide A (Ar-A), which exhibits strong antimicrobial activity against MDR and XDR strains of Mtb.
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Bridging Machine Learning and Thermodynamics for Accurate p Prediction.
JACS Au
September 2024
DP Technology, Beijing 100089, China.
Integrating scientific principles into machine learning models to enhance their predictive performance and generalizability is a central challenge in the development of AI for Science. Herein, we introduce Uni-p , a novel framework that successfully incorporates thermodynamic principles into machine learning modeling, achieving high-precision predictions of acid dissociation constants (p ), a crucial task in the rational design of drugs and catalysts, as well as a modeling challenge in computational physical chemistry for small organic molecules. Uni-p utilizes a comprehensive free energy model to represent molecular protonation equilibria accurately.
View Article and Find Full Text PDFThe inhibitory potential of 4,7-dihydroxycoumarin derivatives on ROS-producing enzymes and direct HOO/o - radical scavenging activity - a comprehensive kinetic DFT study.
Free Radic Res
October 2024
Institute for Information Technologies, Department of Science, University of Kragujevac, Kragujevac, Serbia.
This study examined the antiradical activity of three synthesized coumarin derivatives: ()-3-(1-((2-hydroxyphenyl)amino)ethylidene)-2,4-dioxochroman-7-yl acetate (), ()-3-(1-((3-hydroxyphenyl)amino)ethylidene)-2,4-dioxochroman-7-yl acetate (), and ()-3-(1-((4-hydroxyphenyl)amino)ethylidene)-2,4-dioxochroman-7-yl acetate () against HOO•/O2•- radical species. The investigation included electron spin resonance (ESR) measurements and a DFT kinetic study. Thermodynamic and kinetic parameters of antiradical mechanisms-Formal Hydrogen Atom Transfer (-HAT), Radical Adduct Formation (RAF), Sequential Proton Loss followed by Electron Transfer (SPLET), and Single-Electron Transfer followed by Proton Transfer (SET-PT)-were evaluated using the Quantum Mechanics-based test for Overall Free Radical Scavenging Activity (QM-ORSA) under physiological conditions.
View Article and Find Full Text PDFDesign, Synthesis, Anti-Cancer, Anti-Inflammatory and In Silico Studies of 3-Substituted-2-Oxindole Derivatives.
Chem Biodivers
November 2024
Organic Chemistry Research Laboratory, School of Chemical Sciences, Solapur University, Solapur, Maharashtra, 413255, India.
This study focuses on the design and synthesis of 3-substituted-2-oxindole derivatives aimed at developing dual-active molecules with anti-cancer and anti-inflammatory properties. The molecules were designed with diverse structural and functional features while adhering to Lipinski, Veber, and Leeson criteria. Physicochemical properties were assessed using SWISSADME to ensure drug-likeness and favourable pharmacokinetics.
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