ArticleActa pharmacologica Sinica2009
Discovery of potent inhibitors for phosphodiesterase 5 by virtual screening and pharmacophore analysis.
Article in Acta pharmacologica Sinica, 2009. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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11 citing papers in PubMed, 49 citations in OpenAlex.
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- Discovery of novel aromatase inhibitors using a homogeneous time-resolved fluorescence assay.Acta pharmacologica Sinica · 2014Article
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- In silico investigation of potential SRC kinase ligands from traditional Chinese medicine.PloS one · 2012Article
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Authors and funding
7 authors at 3 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
aimTo explore the potent inhibitor from one of the Traditional Chinese medicine (TCM), Epimedium sagittatum.
methodsWe predicted the potent compound, ES03b, de novo evolution from the four Epimedium sagittatum components were verified by molecular docking, pharmacophore analysis, and analysis of quantitative structure-activity relationship (QSAR) model, which was constructed by multiple linear regression.
resultsES03b was chosen to undergo drug modification via de novo evolution. By analyzing the pharmacophore features, we found that the hydrophobic core in the binding site and the hydrogen bond generated at Asn663 played key roles in designing PDE5 inhibitors. ES03b generated 49 diversities (Evo01-49). Evo48 had high activity in prediction. Although the value of prediction was overestimated, Evo48 was suggested as the potent lead.
conclusionIn this study, we showed that the hydrophobic core in the binding site and hydrogen bond production on Asn663 played key roles to design PDE5 inhibitors. From several require validation analysis, Evo48 was suggested to be a potent inhibitor.
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