In-silico screening of small molecule inhibitors against Lactate Dehydrogenase (LDH) of Cryptosporidium parvum.
Computational Biology and Chemistry(2018)
摘要
•In silico identification of novel inhibitors against LDH proteins of C. parvum.•A total of 40 compounds were selected for docking studies against CpLDH.•CHEMBL1784973 from Pathogen Box was identified as the best inhibitor.•Molecular dynamics simulation was used to validate the binding mode of the inhibitor.
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关键词
Lactate dehydrogenase,CpLDH,Molecular docking,Pharmacophore,De novo drug design,Molecular dynamics simulation
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