Quantum chemical calculations coupled to experiments were used to predict covalent hydration propensities of biologically relevant α-ketoamides. Experimentally determined hydration equilibrium constants for related ketones and aldehydes were compared to computationally determined values to develop a method for predicting hydration equilibrium constants. This method was used on six newly synthesized α-ketoamides to experimentally verify computational predictions. A correlation between calculation and experiment was observed and applied to models of several pertinent APIs. Our results indicate that the keto form is favored for practically all α-ketoamides in biological environs.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1016/j.bmcl.2015.08.010 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
A coarse-grained model of clay colloidal aggregation and consolidation with explicit representation of the electrical double layer.
J Colloid Interface Sci
December 2024
Department of Civil and Environmental Engineering, Princeton University, Princeton, NJ 08544, USA; High Meadows Environmental Institute, Princeton University, Princeton, NJ 08544, USA. Electronic address:
Knowledge Gap: The aggregation of clay minerals in liquid water exemplifies colloidal self-assembly in nature. These negatively charged aluminosilicate platelets interact through multiple mechanisms with different sensitivities to particle shape, surface charge, aqueous chemistry, and interparticle distance and exhibit complex aggregation structures. Experiments have difficulty resolving the associated colloidal assemblages at the scale of individual particles.
View Article and Find Full Text PDFExperimental and Theoretical Design on the Development of Matrix Tablets with Multiple Drug Loadings Aimed at Optimizing Antidiabetic Medication.
Pharmaceutics
December 2024
Department of Physico-Chemistry, Faculty of Pharmacy, "Grigore T. Popa" University of Medicine and Pharmacy, 16 Universității Street, 700115 Iasi, Romania.
Diabetes is a growing global health crisis that requires effective therapeutic strategies to optimize treatment outcomes. This study aims to address this challenge by developing and characterizing extended-release polymeric matrix tablets containing metformin hydrochloride (M-HCl), a first-line treatment for type 2 diabetes, and honokiol (HNK), a bioactive compound with potential therapeutic benefits. The objective is to enhance glycemic control and overall therapeutic outcomes through an innovative dual-drug delivery system.
View Article and Find Full Text PDFA New Approach for Predicting Strength Based on Temperature-Time History Using Two-Parameter Maturity ANN Models.
Materials (Basel)
December 2024
Faculty of Civil Engineering and Architecture, Kielce University of Technology, Al. Tysiąclecia Państwa Polskiego 7, 25-314 Kielce, Poland.
One widely used method to predict concrete strength development based on temperature variations during curing is the equivalent maturity time (te) method. This method uses the activation energy (Ea) as its key parameter, which reflects the cement's sensitivity to temperature. However, research shows that the Ea value varies depending on factors such as cement type, water/cement ratio, temperature, and additives.
View Article and Find Full Text PDFExploring the Dynamic Coordination Sphere of Lanthanide Aqua Ions: Insights from rSCAN-3c Composite-DFT Born-Oppenheimer Molecular Dynamics Studies.
ACS Omega
December 2024
Instituto de Ciencias Físicas, Universidad Nacional Autónoma de México, Cuernavaca, Morelos 62210, México.
Article Synopsis
- BOMD simulations were conducted to explore the structure and dynamics of hydration shells around five trivalent lanthanide ions at room temperature, revealing complexities in accurately classifying their molecular geometry.
- A cluster microsolvation approach was used, involving interactions of Ln ions (La, Nd, Gd, Er, Lu) with up to 27 water molecules, validating the effectiveness of the rSCAN-3c method in predicting average Ln-O distances and coordination numbers.
- The study found that the first hydration shells displayed significant dynamism with varying coordination geometries, highlighting the efficiency of microsolvation models in replicating the solvation structures of these rare-earth ions and improving understanding of water dynamics around them.
Effect of magnetized water on the fundamental grouting properties of cement grout under varying magnetization conditions.
Sci Rep
January 2025
College of Electrical and Information Engineering, Hunan University of Science and Technology, Xiangtan, 411201, Hunan, People's Republic of China.
The development and modification of grouting materials constitute crucial factors influencing the effectiveness of grouting. Given the pivotal role of water in the hydration of cement-based composite materials and construction processes, this study proposes an exploratory approach using green, economical magnetized water technology to enhance the performance of cement grouts. The research systematically investigates the effects of magnetized water on the fundamental grouting properties (stability, rheological behavior, and stone body strength) of cement grouts, prepared under varying magnetization conditions (including magnetic intensity, water flow speed, and cycle times).
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!