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1,3,4-oxadiazole derivatives: synthesis, characterization, antifungal activity, DNA binding investigations, TD-DFT calculations, and molecular modelling.
J Biomol Struct Dyn
March 2025
Department of Chemistry, Jamia Millia Islamia, New Delhi, India.
1,3,4-Oxadiazole-based heterocyclic analogs (3a-3m) were synthesized cyclization of Schiff bases with substituted aldehydes in the presence of bromine and acetic acid. The structural clarification of synthesized molecules was carried out with various spectroscopic techniques such as FT-IR,H and C-NMR, UV-visible spectroscopy, and mass spectrometry. antifungal activity was performed against , and and analogs 3g, 3i, and 3m showed potent MIC at 200 µg/ml and excellent ZOI measurements of 17-21 nm.
View Article and Find Full Text PDFDeconvoluting thermomechanical effects in X-ray diffraction data using machine learning.
Acta Crystallogr A Found Adv
March 2025
Pennsylvania State University, University Park, PA 16802, USA.
X-ray diffraction is ideal for probing the sub-surface state during complex or rapid thermomechanical loading of crystalline materials. However, challenges arise as the size of diffraction volumes increases due to spatial broadening and because of the inability to deconvolute the effects of different lattice deformation mechanisms. Here, we present a novel approach that uses combinations of physics-based modeling and machine learning to deconvolve thermal and mechanical elastic strains for diffraction data analysis.
View Article and Find Full Text PDFPotato is a versatile food crop and major component of human nutrition worldwide. Model calculations and computer simulations can be used to optimize the resource allocation in potato breeding programs but require quantitative genetic parameters. The objectives of our study are to (i) estimate quantitative genetic parameters of the most important phenotypic traits in potato breeding programs, (ii) compare the importance of inter- vs.
View Article and Find Full Text PDFQuantitative Prediction of Protein-Polyelectrolyte Binding Thermodynamics: Adsorption of Heparin-Analog Polysulfates to the SARS-CoV-2 Spike Protein RBD.
JACS Au
January 2025
Department of Physics, Freie Universität Berlin, Arnimallee 14, Berlin 14195, Germany.
Interactions of polyelectrolytes (PEs) with proteins play a crucial role in numerous biological processes, such as the internalization of virus particles into host cells. Although docking, machine learning methods, and molecular dynamics (MD) simulations are utilized to estimate binding poses and binding free energies of small-molecule drugs to proteins, quantitative prediction of the binding thermodynamics of PE-based drugs presents a significant obstacle in computer-aided drug design. This is due to the sluggish dynamics of PEs caused by their size and strong charge-charge correlations.
View Article and Find Full Text PDFMolecular Basis for Short-Chain Thioester Hydrolysis by Acyl Hydrolases in -Acyltransferase Polyketide Synthases.
JACS Au
January 2025
Department of Chemistry, University of Warwick, Coventry CV4 7AL, U.K.
Polyketide synthases (PKSs) are multidomain enzymatic assembly lines that biosynthesize a wide selection of bioactive natural products from simple building blocks. In contrast to their -acyltransferase (AT) counterparts, -AT PKSs rely on stand-alone ATs to load extender units onto acyl carrier protein (ACP) domains embedded in the core PKS machinery. -AT PKS gene clusters also encode stand-alone acyl hydrolases (AHs), which are predicted to share the overall fold of ATs but function like type II thioesterases (TEs), hydrolyzing aberrant acyl chains from ACP domains to promote biosynthetic efficiency.
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