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Molecular exploration of natural and synthetic compounds databases for promising hypoxia inducible factor (HIF) Prolyl-4- hydroxylase domain (PHD) inhibitors using molecular simulation and free energy calculations.
BMC Chem
November 2024
School of Chemical Sciences, Universiti Sains Malaysia, 11800, Penang, Malaysia.
Article Synopsis
- Hypoxia-inducible factors (HIFs) play a crucial role in regulating erythropoietin synthesis and red blood cell production, with PHD enzymes being vital for controlling HIF stability and activity.
- The study identified potential PHD inhibitors from over 13,000 compounds using molecular docking and dynamics simulations, revealing four promising candidates that bind more effectively to PHD2 than the existing drug, Vadadustat.
- Among the candidates, ZINC36378940 emerged as the most promising with the strongest binding affinity, suggesting it should be further explored for therapeutic applications.
Aromatic Amino Acid Hydroxylases as Off-Targets of Histone Deacetylase Inhibitors.
ACS Chem Neurosci
November 2024
Department of Biomedicine, University of Bergen, 5007 Bergen, Norway.
The aromatic amino acid hydroxylases (AAAHs) phenylalanine hydroxylase, tyrosine hydroxylase, and tryptophan hydroxylases 1 and 2 are structurally related enzymes that contain an active site iron atom and depend on tetrahydrobiopterin (BH) as cosubstrate. Due to their important roles in synthesis of serotonin, dopamine, noradrenaline, and adrenaline and their involvement in cardiovascular, neurological, and endocrine disorders, AAAHs have been targeted by substrate analogs, iron chelators, and allosteric ligands. Phenylalanine hydroxylase is also off-target of the histone deacetylase (HDAC) inhibitor panobinostat.
View Article and Find Full Text PDFValidation of a Passive Solar Drying System Using Pineapple.
Foods
September 2024
Chemical and Biomolecular Engineering Program, Physics and Chemistry Department, Milwaukee School of Engineering, Milwaukee, WI 53202, USA.
Wasted produce is a pertinent issue in agriculture, with billions of tons of produce going to waste even before it hits markets. Specifically, in Sub-Saharan Africa (SSA), nearly half of all produce is lost before market. To combat this, the Agricycle passive solar drier was designed to provide a cost-effective method of drying fruit for preservation.
View Article and Find Full Text PDFVirtual screening of natural products to enhance melanogenosis.
Mol Inform
September 2024
Institut de Chimie Organique et Analytique (ICOA), UMR CNRS-Université d'Orléans 7311, Université d'Orléans BP 6759, 45067, Orléans Cedex 2, France.
Natural products have long been an important source of inspiration for medicinal chemistry and drug discovery. In the cosmetic field, they remain the major elements of the composition and serve as marketing asset. Recent research showed the implication of salt-inducible kinases on the melanin production in skin via MITF regulation.
View Article and Find Full Text PDFPhenotypic and genotypic assessment of iron acquisition in diverse bovine-associated non-aureus staphylococcal strains.
Vet Res
January 2024
M-Team and Mastitis and Milk Quality Research Unit, Department of Internal Medicine, Reproduction, and Population Medicine, Faculty of Veterinary Medicine, Ghent University, 9820, Merelbeke, Belgium.
Although the role of iron in bacterial infections has been well described for Staphylococcus (S.) aureus, iron acquisition in (bovine-associated) non-aureus staphylococci and mammaliicocci (NASM) remains insufficiently mapped. This study aimed at elucidating differences between four diverse bovine NASM field strains from two species, namely S.
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