A comprehensive survey of prospective structure-based virtual screening for early drug discovery in the past fifteen years
H Zhu, Y Zhang, W Li, N Huang - International Journal of Molecular …, 2022 - mdpi.com
Structure-based virtual screening (SBVS), also known as molecular docking, has been
increasingly applied to discover small-molecule ligands based on the protein structures in …
increasingly applied to discover small-molecule ligands based on the protein structures in …
A comprehensive docking and MM/GBSA rescoring study of ligand recognition upon binding antithrombin
X Zhang, H Perez-Sanchez… - Current topics in …, 2017 - benthamdirect.com
Background: A high-throughput virtual screening pipeline has been extended from single
energetically minimized structure Molecular Mechanics/Generalized Born Surface Area …
energetically minimized structure Molecular Mechanics/Generalized Born Surface Area …
Small-molecule modulators of serine protease inhibitor proteins (serpins)
TF Kellici, ES Pilka, MJ Bodkin - Drug Discovery Today, 2021 - Elsevier
Highlights•Targeting serpins with drug-like molecules remains a challenge in drug
discovery.•Compounds targeting HSP47, antitrypsin, antithrombin, PAI-1 and neuroserpin …
discovery.•Compounds targeting HSP47, antitrypsin, antithrombin, PAI-1 and neuroserpin …
Potential inhibitors of the enzyme acetylcholinesterase and juvenile hormone with insecticidal activity: Study of the binding mode via docking and molecular dynamics …
RS Ramos, WJC Macêdo, JS Costa… - Journal of …, 2020 - Taylor & Francis
Abstract Models validation in QSAR, pharmacophore, docking and others can ensure the
accuracy and reliability of future predictions in design and selection of molecules with …
accuracy and reliability of future predictions in design and selection of molecules with …
Computational investigations of physicochemical, pharmacokinetic, toxicological properties and molecular docking of betulinic acid, a constituent of Corypha taliera …
Background Betulinic acid (BA) is a natural triterpenoid compound and exhibits a wide
range of biological and medicinal properties including anti-inflammatory activity. Therefore …
range of biological and medicinal properties including anti-inflammatory activity. Therefore …
Effect of inclusion of hydroxycinnamic and chlorogenic acids from green coffee bean in β-cyclodextrin on their interactions with whey, egg white and soy protein …
G Budryn, B Pałecz, D Rachwał-Rosiak, J Oracz… - Food chemistry, 2015 - Elsevier
The aim of the study was to characterise the interactions of hydroxycinnamic and
chlorogenic acids (CHAs) from green coffee, with isolates of proteins from egg white (EWP) …
chlorogenic acids (CHAs) from green coffee, with isolates of proteins from egg white (EWP) …
Multi-functional activities of citrus flavonoid narirutin in Alzheimer's disease therapeutics: An integrated screening approach and in vitro validation
S Chakraborty, S Basu - International journal of biological macromolecules, 2017 - Elsevier
Alzheimer's disease (AD) is a complex disorder and the disease mechanism is yet to be
properly characterized. Over the years,“amyloid cascade” emerges as principal pathogenic …
properly characterized. Over the years,“amyloid cascade” emerges as principal pathogenic …
Chitosan as stabilizing agent for negatively charged nanoparticles
M Collado-González, MG Montalbán… - Carbohydrate …, 2017 - Elsevier
Chitosan is a biocompatible polysaccharide with positive Z potential which can stabilize
negative charged nanoparticles. Silk fibroin nanoparticles and citrate gold nanoparticles …
negative charged nanoparticles. Silk fibroin nanoparticles and citrate gold nanoparticles …
Anxiolytic effects of Formononetin in an inflammatory pain mouse model
X Wang, S Guan, A Liu, J Yue, L Hu, K Zhang, L Yang… - Molecular brain, 2019 - Springer
Chronic pain is commonly accompanied with anxiety disorder, which complicates treatment.
In this study, we investigated the analgesic and anxiolytic effects of Formononetin (FMNT) …
In this study, we investigated the analgesic and anxiolytic effects of Formononetin (FMNT) …
The Inhibitory Effects of Bioactive Compounds of Tomato Juice Binding to Hepatic HMGCR: In Vivo Study and Molecular Modelling
I Navarro-Gonzalez, H Perez-Sanchez… - PLoS …, 2014 - journals.plos.org
The hypocholesterolemic effect of tomato juice has been investigated in an intervention
study with rats, along with the possible inhibition effect of bioactive tomato compounds …
study with rats, along with the possible inhibition effect of bioactive tomato compounds …