Novel natural scaffold as hURAT1 inhibitor identified by 3D-shape-based, docking-based virtual screening approach and biological evaluation.
Sign Up to like & getrecommendations! Published in 2021 at "Bioorganic chemistry"
DOI: 10.1016/j.bioorg.2021.105444
Abstract: As a promising therapeutic target for gout, hURAT1 has attracted increasing attention. In this work, we identified a novel scaffold of hURAT1 inhibitors from a personal natural product database of verified herb-treated gout. First, we… read more here.
Keywords: shape based; hurat1; based docking; scaffold hurat1 ... See more keywords
Advancing Autonomous Surface Vehicles: A 3D Perception System for the Recognition and Assessment of Docking-Based Structures
Sign Up to like & getrecommendations! Published in 2021 at "IEEE Access"
DOI: 10.1109/access.2021.3070694
Abstract: The automation of typically intelligent and decision-making processes in the maritime industry leads to fewer accidents and more cost-effective operations. However, there are still lots of challenges to solve until fully autonomous systems can be… read more here.
Keywords: system; autonomous surface; based structures; docking based ... See more keywords
A selective method for optimizing ensemble docking-based experiments on an InhA Fully-Flexible receptor model
Sign Up to like & getrecommendations! Published in 2018 at "BMC Bioinformatics"
DOI: 10.1186/s12859-018-2222-2
Abstract: BackgroundIn the rational drug design process, an ensemble of conformations obtained from a molecular dynamics simulation plays a crucial role in docking experiments. Some studies have found that Fully-Flexible Receptor (FFR) models predict realistic binding… read more here.
Keywords: fully flexible; ensemble docking; method; model ... See more keywords
Discovery of Novel Tankyrase Inhibitors through Molecular Docking-Based Virtual Screening and Molecular Dynamics Simulation Studies
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DOI: 10.3390/molecules25143171
Abstract: Tankyrase enzymes (TNKS), a core part of the canonical Wnt pathway, are a promising target in the search for potential anti-cancer agents. Although several hundreds of the TNKS inhibitors are currently known, identification of their… read more here.
Keywords: virtual screening; based virtual; molecular dynamics; docking based ... See more keywords
Novel Hits for N-Myristoyltransferase Inhibition Discovered by Docking-Based Screening
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DOI: 10.3390/molecules27175478
Abstract: N-myristoyltransferase (NMT) inhibitors that were initially developed for treatment of parasitic protozoan infections, including sleeping sickness, malaria, and leismaniasis, have also shown great promise as treatment for oncological diseases. The successful transition of NMT inhibitors,… read more here.
Keywords: inhibition discovered; novel hits; docking based; hits myristoyltransferase ... See more keywords
Combination of Docking-Based and Pharmacophore-Based Virtual Screening Identifies Novel Agonists That Target the Urotensin Receptor
Sign Up to like & getrecommendations! Published in 2022 at "Molecules"
DOI: 10.3390/molecules27248692
Abstract: The urotensin receptor (UT receptor), a G-protein-coupled receptor mediating urotensin-II and urotensin-II-related peptide signaling in the urotensinergic system, has multiple pharmacological activities. However, there is no drug targeting the UT receptor currently in clinical use,… read more here.
Keywords: pharmacophore based; docking based; virtual screening; receptor ... See more keywords