Results 71 to 80 of about 46,324 (245)
Introduction: Molecular docking simulation is an in silico method that plays a role in drug discovery and analyzing drug interactions with receptors.
Sari, rafika +4 more
core +1 more source
Advanced Science, EarlyView.A biomimetic doppelgänger nanosystem neutralizes extracellular inflammatory cytokines and silences intracellular pyroptosis, reprogramming pathogenic macrophages to attenuate both joint and spine degeneration. ABSTRACT Osteoarthritis (OA) and intervertebral disc degeneration (IVDD) are debilitating musculoskeletal disorders driven by shared ...
Fudong Li +9 more
wiley +1 more source
Moldina: a fast and accurate search algorithm for simultaneous docking of multiple ligands
Journal of CheminformaticsProtein-ligand docking is a computational method routinely used in many structural biology applications. It usually involves one receptor and one ligand.
Radek Halfar +3 more
doaj +1 more source
Benchmarking docking, density functional theory and molecular dynamics studies to assess the aldose reductase inhibitory potential of Trigonella foenum-graecum compounds for managing diabetes-associated complications [PDF]
PharmaciaInhibition of aldose reductase (AR) could be a beneficial strategy for managing diabetes-associated complications. Trigonella foenum-graecum (TFG) is used around the globe as a traditional medicine for the management of diabetes.
Mohammed Albratty +8 more
doaj +3 more sources
Results of the virtual screening using Autodock Vina and Autodock 4.2 programs.
Results of the virtual screening using Autodock Vina and Autodock 4.2 programs.
Awwad A. Radwan (11939566) +2 more
core +1 more source
Docking Flexible Cyclic Peptides with AutoDock CrankPep [PDF]
, 2019 While a new therapeutic cyclic peptide is approved nearly every year, docking large macrocycles has remained challenging. Here, we present a new version of our peptide docking software AutoDock CrankPep (ADCP), extended to dock peptides cyclized through ...
Yuqi, Zhang +3 more
core +2 more sources
Advanced Science, EarlyView.A schematic illustrating the fabrication process and ferroptosis‐mediated therapeutic mechanism of carrier‐free self‐assembled BBR/NC‐SAPs for overcoming bortezomib resistance in multiple myeloma. ABSTRACT Therapeutic relapse driven by bortezomib resistance represents a formidable clinical barrier in the management of multiple myeloma (MM).
Yiwen Lv +16 more
wiley +1 more source
Diversity-guided Lamarckian random drift particle swarm optimization for flexible ligand docking
BMC Bioinformatics, 2020 Background Protein-ligand docking has emerged as a particularly important tool in drug design and development, and flexible ligand docking is a widely used method for docking simulations.
Chao Li, Jun Sun, Vasile Palade
doaj +1 more source
Vina-GPU 2.0: Further Accelerating AutoDock Vina and Its Derivatives with Graphics Processing Units
, 2023 Modern drug discovery typically faces large virtual screens from huge compound databases where multiple docking tools are involved for meeting various real scenes or improving the precision of virtual screens.
Ji Ding (10734804) +7 more
core +1 more source
Advanced Science, EarlyView.In microglia, STAT3 upregulates TAB2, which promotes NF‐κB activation through its NZF domain‐mediated recognition of K63‐linked ubiquitin chains, leading to inflammatory cytokine release and subsequent neuronal injury. Lumacaftor suppresses TAB2 expression and directly binds the TAB2‐NZF domain to interrupt K63 ubiquitin recognition, thereby blocking ...
Yanhao Zhao +12 more
wiley +1 more source