Results 61 to 70 of about 392,769 (324)
Highly flexible protein-peptide docking using CABS-dock
, 2016 Protein-peptide molecular docking is a difficult modeling problem. It is even more challenging when significant conformational changes that may occur during the binding process need to be predicted.
Ciemny, Maciej Pawel +4 more
core +1 more source
Non-bisphosphonate inhibitors of isoprenoid biosynthesis identified via computer-aided drug design. [PDF]
, 2011 The relaxed complex scheme, a virtual-screening methodology that accounts for protein receptor flexibility, was used to identify a low-micromolar, non-bisphosphonate inhibitor of farnesyl diphosphate synthase.
Cao, Rong +7 more
core +2 more sources
Pyrone-based inhibitors of metalloproteinase types 2 and 3 may work as conformation-selective inhibitors. [PDF]
, 2011 Matrix metalloproteinases are zinc-containing enzymes capable of degrading all components of the extracellular matrix. Owing to their role in human disease, matrix metalloproteinase have been the subject of extensive study.
de Oliveira, César AF +2 more
core +1 more source
Identifying Ligand Binding Conformations of the β2-Adrenergic Receptor by Using Its Agonists as Computational Probes [PDF]
, 2011 Recently available G-protein coupled receptor (GPCR) structures and biophysical studies suggest that the difference between the effects of various agonists and antagonists cannot be explained by single structures alone, but rather that the conformational
Ashley M. Buckle +64 more
core +8 more sources
Design, synthesis and biological evaluation of 1,3-dihydroxyxanthone derivatives: Effective agents against acetylcholinesterase [PDF]
, 2017 The present work concerns the rational design and development of new inhibitors of acetylcholinesterase (AChE) based on the privileged xanthone scaffold.
Accordino, Sebastian Roberto +5 more
core +1 more source
ACS Omega, 2022 In this work, we have explored the interaction of three different polyphenols with the food protein β-lactoglobulin. Antioxidant activities of polyphenols are influenced by complexation with the protein. However, studies have shown that polyphenols after
Indrani Baruah +3 more
semanticscholar +1 more source
Predicting HLA-Specific Drug Hypersensitivity with Molecular Docking and Molecular Dynamics Simulations [PDF]
Biophysical Journal, 2014 Adverse drug reactions are a leading cause of morbidity and mortality with estimated annual in-patient costs of over $100 billion in the US alone. A growing number of the most sever adverse reactions, termed idiosyncratic hypersensitivities, are observed to be immune system mediated with genetic associations to specific patient human leukocyte antigen (
Xin-Qiu Yao, Barry J. Grant
openaire +2 more sources
PLoS ONE, 2014 The AKT signaling pathway has been identified as an important target for cancer therapy. Among small-molecule inhibitors of AKT that have shown tremendous potential in inhibiting cancer, MK-2206 is a highly potent, selective and orally active allosteric ...
Mohd Rehan +4 more
doaj +1 more source
Phenolic-protein interactions: insight from in-silico analyses – a review
Food Production, Processing and Nutrition, 2023 Phenolic compounds are ubiquitous plant secondary metabolites that possess various biological activities and are known to interact with proteins, altering their structure and properties.
Fereidoon Shahidi +1 more
doaj +1 more source
, 2012 A rigorous formalism for estimating noncovalent binding free energies and thermodynamic expectations from calculations in which receptor configurations are sampled independently from the ligand is derived.
Minh, David D. L.
core +1 more source