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In exploring nature's potential in addressing liver-related conditions, this study investigates the therapeutic capabilities of flavonoids. Utilizing methodologies, we focus on flavone and its analogs (-) to assess their therapeutic potential in treating liver diseases. Molecular change calculations using density functional theory (DFT) were conducted on these compounds, accompanied by an evaluation of each analog's physiochemical and biochemical properties. The study further assesses these flavonoids' binding effectiveness and locations through molecular docking studies against six target proteins associated with human cancer. Tropoflavin and taxifolin served as reference drugs. The structurally modified flavone analogs (-) displayed a broad range of binding affinities, ranging from -7.0 to -9.4 kcal mol⁻¹, surpassing the reference drugs. Notably, flavonoid () exhibited significantly higher binding affinities with proteins Nrf2 (PDB:1 × 2 J) and DCK (PDB:1 × 2 J) (-9.4 and -8.1 kcal mol⁻¹) compared to tropoflavin (-9.3 and -8.0 kcal mol⁻¹) and taxifolin (-9.4 and -7.1 kcal mol⁻¹), respectively. Molecular dynamics (MD) simulations revealed that the docked complexes had a root mean square deviation (RMSD) value ranging from 0.05 to 0.2 nm and a root mean square fluctuation (RMSF) value between 0.35 and 1.3 nm during perturbation. The study concludes that 5,7-dihydroxyflavone () shows substantial promise as a potential therapeutic agent for liver-related conditions. However, further validation through and studies is necessary. Key insights from this study include:•Screening of flavanols and their derivatives to determine pharmacological and bioactive properties using ADMET, molinspiration, and pass prediction analysis.•Docking of shortlisted flavone derivatives with proteins having essential functions.•Analysis of the best protein-flavonoid docked complexes using molecular dynamics simulation to determine the flavonoid's efficiency and stability within a system.
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http://www.ncbi.nlm.nih.gov/pmc/articles/PMC10828815 | PMC |
http://dx.doi.org/10.1016/j.mex.2023.102537 | DOI Listing |
J Phys Chem B
December 2024
Department of Chemistry, J. C. Bose University of Science and Technology, YMCA, Faridabad 121006, India.
Binary ionic melts formed by a protic ionic liquid (PIL) 1,2,4-triazolium methanesulfonate ([TAZ][MS]) dissolved in methanesulfonic acid are studied as non-stoichiometric electrolytes. The composition-driven structure-property relationship of methanesulfonic acid is explored at varying molar fraction ratios from 0/100 to 10/90, 20/80, and 30/70 by the addition of 1,2,4-triazolium methanesulfonate [TAZ][MS] IL. To unveil molecular characteristics of these mixtures of [TAZ][MS] PIL and CHSOH, we performed classical molecular dynamics simulations at varying temperatures from 293 to 303, 363, and 423 K.
View Article and Find Full Text PDFCommun Biol
December 2024
Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry, Russian Academy of Sciences, Moscow, Russia.
Study of mechanisms by which antibodies recognize different viral strains is necessary for the development of new drugs and vaccines to treat COVID-19 and other infections. Here, we report 2.5 Å cryo-EM structure of the SARS-CoV-2 Delta trimeric S-protein in complex with Fab of the recombinant analog of REGN10987 neutralizing antibody.
View Article and Find Full Text PDFNPJ Biofilms Microbiomes
December 2024
Department of Prosthetic Dentistry and Biomedical Materials Science, Hannover Medical School, Hannover, Germany.
Biofilm-associated peri-implant infections pose a major problem in modern medicine. The understanding of biofilm development is hampered by biofilm complexity and the lack of robust clinical models. This study comprehensively characterized the dynamics of early biofilm formation in the transmucosal passage of implant abutments in 12 patients.
View Article and Find Full Text PDFJ Phys Chem Lett
December 2024
Toyota Central R&D Laboratories, Inc., Nagakute 480-1192, Aichi, Japan.
The modification of Pt surfaces with organic compounds like melamine enhances oxygen reduction reaction activity and catalyst durability. Through first-principles free energy calculations utilizing thermodynamic integration and finite-temperature molecular dynamics, enhanced by machine learning force fields for efficient sampling of nanosecond-scale interfacial water fluctuations and incorporating corrections to accurately reproduce first-principles free energies, we demonstrate that melamine destabilizes OH adsorbates, facilitating their removal and enhancing catalytic activity. Unlike alloys, where OH destabilization is driven by changes in electronic structure and surface strain, melamine disrupts hydrogen bonding between OH and interfacial water.
View Article and Find Full Text PDFNano Lett
December 2024
Department of Biology, University of Fribourg, Chemin du Musée 10, CH-1700 Fribourg, Switzerland.
RNA-lipid interactions directly influence RNA activity, which plays a crucial role in the development of new applications in medicine and biotechnology. However, while specific preferential behaviors between RNA and lipid bilayers have been identified experimentally, their molecular origin remains unexplored. Here we use molecular dynamics simulations to investigate the interaction between RNA and membranes composed of zwitterionic lipids at the atomistic level.
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