Results 41 to 50 of about 496,043 (267)
Journal of Cheminformatics, 2017 Drug-like ligands obtained from protein–ligand complexes deposited in the Protein Databank were subjected to conformational searching using various force fields and solvation settings.
Oya Gürsoy, Martin Smieško
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Calpain small subunit homodimerization is robust and calcium‐independent
FEBS Letters, EarlyView.Calpains dimerize via penta‐EF‐hand (PEF) domains. Using single‐molecule force spectroscopy, we measured the strength and kinetics of PEF–PEF homodimer binding. The interaction is robust, shows a transient conformational step before dissociation, and remains largely insensitive to Ca2+.
Nesha May O. Andoy +4 more
wiley +1 more source
Hybrid quantum/classical docking of covalent and non-covalent ligands with Attracting Cavities
Scientific ReportsLigand–protein docking aims to predict how a ligand binds to a biological macromolecule and is a fundamental technique in structure-based computer-aided drug design.
Mathilde Goullieux +2 more
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Medicine in Drug Discovery, 2023 Abrocitinib stands as a targeted therapy, functioning as an inhibitor of Janus kinase (JAK) 1. This pharmaceutical advancement has been meticulously crafted to address the challenges of moderate to severe atopic dermatitis (AD), a prevalent skin ailment ...
Daniela Bermeo Grajales +3 more
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Structural insights into an engineered feruloyl esterase with improved MHET degrading properties
FEBS Letters, EarlyView.A feruloyl esterase was engineered to mimic key features of MHETase, enhancing the degradation of PET oligomers. Structural and computational analysis reveal how a point mutation stabilizes the active site and reshapes the binding cleft, expading substrate scope.
Panagiota Karampa +5 more
wiley +1 more source
Tetrahydropyrido[4,3-d]pyrimidines as a new active scaffold for human topoisomerase II inhibitors
Scientific ReportsHuman topoisomerase II (topoII) is a well-known and validated target for cancer treatment. We previously reported a first set of 6-amino-tetrahydroquinazoline derivatives as novel human topoII inhibitors.
Nicoletta Brindani +9 more
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Molecules, 2020 Fragment-Based Drug Discovery (FBDD) approaches have gained popularity not only in industry but also in academic research institutes. However, the computational prediction of the binding mode adopted by fragment-like molecules within a protein binding ...
Giovanni Bolcato +3 more
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Gut microbiome and aging—A dynamic interplay of microbes, metabolites, and the immune system
FEBS Letters, EarlyView.Age‐dependent shifts in microbial communities engender shifts in microbial metabolite profiles. These in turn drive shifts in barrier surface permeability of the gut and brain and induce immune activation. When paired with preexisting age‐related chronic inflammation this increases the risk of neuroinflammation and neurodegenerative diseases.
Aaron Mehl, Eran Blacher
wiley +1 more source
Scientific ReportsCocaine dependence is a serious world-wide public health problem without an FDA-approved pharmacotherapy. We recently designed and discovered a highly efficient long-acting cocaine hydrolase CocH5-Fc(M6).
Huimei Wei +4 more
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In-Silico Design of Novel Glucagon-Like Peptide 1 Mutants as Candidate for New Peptide Agonist Drugs
Hayati Journal of Biosciences, 2021 The binding of glucagon-like peptide 1 (GLP-1) incretin hormone and its receptor GLP-1R plays an important role in the human body. The GLP-1 acts as the insulin secretion stimulator through a GLP-1R agonist activation to avoid the type 2 diabetes ...
Tony Sumaryada +4 more
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