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Article
Anti-SARS-CoV-2 activities in vitro of Shuanghuanglian preparations and bioactive ingredients
Human infection with severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) causes coronavirus disease 2019 (COVID-19) and there is no cure currently. The 3CL protease (3CLpro) is a highly conserved prot...
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Article
The inhibitory mechanism of aurintricarboxylic acid targeting serine/threonine phosphatase Stp1 in Staphylococcus aureus: insights from molecular dynamics simulations
Serine/threonine phosphatase (Stp1) is a member of the bacterial Mg2+- or Mn2+- dependent protein phosphatase/protein phosphatase 2C family, which is involved in the regulation of Staphylococcus aureus virulence....
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Article
Conformation and dynamics of the C-terminal region in human phosphoglycerate mutase 1
Phosphoglycerate mutase 1 (PGAM1), an important enzyme in glycolysis, is overexpressed in a number of human cancers, thus has been proposed as a promising metabolic target for cancer treatments. The C-terminal...
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Article
Pharmacophore-based virtual screening versus docking-based virtual screening: a benchmark comparison against eight targets
This study was conducted to compare the efficiencies of two virtual screening approaches, pharmacophore-based virtual screening (PBVS) and docking-based virtual screening (DBVS) methods.
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Article
Novel cyclophilin D inhibitors derived from quinoxaline exhibit highly inhibitory activity against rat mitochondrial swelling and Ca2+ uptake/release
To investigate methods for identifying specific cyclophilin D (CypD) inhibitors derived from quinoxaline, thus develo** possible lead compounds to inhibit mitochondrial permeability transition (MPT) pore ope...
