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Asymmetric conformation of the high-spin state of iron(II)-tris(2,2-bipyridine): Time-resolved x-ray absorption and ultraviolet circular dichroism.
Struct Dyn
November 2024
Laboratori Nazionali di Frascati - INFN, Via E. Fermi 44, 00044 Frascati, Italy.
We analyze the structures of the low-spin (LS) ground state and the high-spin (HS) lowest excited state of the iron-(II)-tris bipyridine complex ([Fe(bpy)]) using density functional theory PBE methods, modeling the solvent interactions with conductor-like polarizable continuum model. These calculations are globally benchmarked against a wide range of experimental observables that include ultraviolet-visible linear absorption and circular dichroism (CD) spectra and Fe K-edge x-ray absorption near edge spectra (XANES). The calculations confirm the already established D geometry of the LS state, as well as a departure from this geometry for the HS state, with the appearance of inequivalent Fe-N bond elongations.
View Article and Find Full Text PDFAssessing the role of redox carriers in the reduction of CO by the oxo-acid: ferredoxin oxidoreductase superfamily.
Methods Enzymol
November 2024
Department of Chemistry, Boston University, Cummington Mall, Boston, MA, United States. Electronic address:
The oxo-acid:ferredoxin oxidoreductase (OFOR) superfamily of enzymes are responsible for the reversible interconversion of CO and oxo-acids, using CoA-derivatives as co-substrates, and requiring redox equivalents in the form of a soluble redox-carrier protein ferredoxin (Fd). Ultimately, these enzymes are responsible for the reduction of CO to form pyruvate (in the case of PFOR) and oxo-glutarate (in the case of OGOR), by the reductive carboxylation reaction of acetyl-CoA and succinyl-CoA, respectively. The nature and kind of Fd that is the best redox-carrier to support the reductive reaction has been poorly studied to date.
View Article and Find Full Text PDFMechanism of Dual-Site Recognition in a Classic DNA Aptamer.
J Chem Inf Model
October 2024
School of Chemistry and Chemical Engineering, Beijing Institute of Technology, South Street No. 5, Zhongguancun, Haidian District, Beijing 100081, China.
Article Synopsis
- - Nucleic acid aptamers have unique advantages for specific recognition but lack thorough investigation of their dynamic recognition mechanisms, hindering their design and applications in biosensing and targeted therapy.
- - This study used enhanced sampling molecular dynamics to explore how adenosine monophosphate (AMP) interacts with dual binding sites in DNA aptamers, revealing that different chemical environments contribute to AMP's stability at one site over the other.
- - The findings show that when two AMPs bind simultaneously, their binding energy increases, particularly due to additional hydrogen bonding and strong electrostatic interactions with sodium ions, which play a key role in cooperative binding.
Clinical Decision-Making Suffers from Inequivalent Measurement Results and Inadequate Reference Intervals.
Clin Chem
November 2024
Stichting Kwaliteitsbewaking Medische Laboratoria (SKML), Nijmegen, the Netherlands.
Article Synopsis
- The study examines the effectiveness of reference intervals (RIs) in clinical decision-making while accounting for analytical biases in Dutch laboratories for three different measurements: creatinine, hemoglobin, and ferritin.
- Data was collected from quality assessments and reported RIs, which were compared to harmonized RIs to evaluate their consistency with analytical bias.
- Results indicated a lack of consistency in routinely used RIs and their analytical bias, highlighting that adopting harmonized RIs could improve inter-laboratory decision-making and reduce misinterpretations in patient diagnoses.
The Use of Systemically Absorbed Drugs to Explore An In Vitro Bioequivalence Approach For Comparing Non-Systemically Absorbed Active Pharmaceutical Ingredients in Drug Products For Use in Dogs.
Pharm Res
September 2024
US Food and Drug Administration, Center for Veterinary Medicine, Office of Applied Sciences, Laurel, MD, 20708, US.
Purpose: Currently, for veterinary oral formulations containing one or more active pharmaceutical ingredient (API) that are not systemically absorbed and act locally within the gastrointestinal (GI) tract, the use of terminal clinical endpoint bioequivalence (BE) studies is the only option for evaluating product BE. This investigation explored the use of a totality of evidence approach as an alternative to these terminal studies.
Methods: Three formulations of tablets containing ivermectin plus praziquantel were manufactured to exhibit distinctly different in vitro release characteristics.
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