ArticlePloS one2012
Uroporphyrinogen decarboxylase as a potential target for specific components of traditional Chinese medicine: a virtual screening and molecular dynamics study.
Article in PloS one, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 23 papers.
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Who cites it
23 citing papers in PubMed, 31 citations in OpenAlex.
- π-Cation Interactions in Molecular Recognition: Perspectives on Pharmaceuticals and Pesticides.Journal of agricultural and food chemistry · 2018Review
- Computational Investigation into the Interactions of Traditional Chinese Medicine Molecules of WenQingYin with GluR2.International journal of molecular sciences · 2017Article
- Use of Chinese herbal medicine therapies in comprehensive hospitals in central China: A parallel survey in cancer patients and clinicians.Journal of Huazhong University of Science and Technology. Medical sciences = Hua zhong ke ji da xue xue bao. Yi xue Ying De wen ban = Huazhong keji daxue xuebao. Yixue Yingdewen ban · 2015Article
- Susceptible gene of stasis-stagnation constitution from genome-wide association study related to cardiovascular disturbance and possible regulated traditional Chinese medicine.BMC complementary and alternative medicine · 2015Article
- Asymmetric Aldol Reaction of 3-Acetyl-2Advanced synthesis & catalysis · 2014Article
- In silico design of BACE1 inhibitor for Alzheimer's disease by traditional Chinese medicine.BioMed research international · 2014Article
- Finding inhibitors of mutant superoxide dismutase-1 for amyotrophic lateral sclerosis therapy from traditional chinese medicine.Evidence-based complementary and alternative medicine : eCAM · 2014Article
- Computational design of apolipoprotein E4 inhibitors for Alzheimer's disease therapy from traditional Chinese medicine.BioMed research international · 2014Article
- In Silico Identification of Potent PPAR-γ Agonists from Traditional Chinese Medicine: A Bioactivity Prediction, Virtual Screening, and Molecular Dynamics Study.Evidence-based complementary and alternative medicine : eCAM · 2014Article
- Lead Screening for Chronic Obstructive Pulmonary Disease of IKK2 Inhibited by Traditional Chinese Medicine.Evidence-based complementary and alternative medicine : eCAM · 2014Article
- Treatment of rheumatoid arthritis with traditional chinese medicine.BioMed research international · 2014Article
- Potential mitochondrial isocitrate dehydrogenase R140Q mutant inhibitor from traditional Chinese medicine against cancers.BioMed research international · 2014Article
- In silico investigation of potential mTOR inhibitors from traditional Chinese medicine for treatment of Leigh syndrome.BioMed research international · 2014Article
- Treatment of cardiovascular disease by traditional Chinese medicine against pregnane X receptor.BioMed research international · 2014Article
- In silico investigation of potential pyruvate kinase M2 regulators from traditional Chinese medicine against cancers.BioMed research international · 2014Article
- In silico investigation of potential TRAF6 inhibitor from traditional Chinese medicine against cancers.BioMed research international · 2014Article
- Treatment of acute lymphoblastic leukemia from traditional chinese medicine.Evidence-based complementary and alternative medicine : eCAM · 2014Article
- Potential smoothened inhibitor from traditional Chinese medicine against the disease of diabetes, obesity, and cancer.BioMed research international · 2014Article
- Lead discovery for Alzheimer's disease related target protein RbAp48 from traditional Chinese medicine.BioMed research international · 2014Article
- In Silico Investigation of Potential PARP-1 Inhibitors from Traditional Chinese Medicine.Evidence-based complementary and alternative medicine : eCAM · 2014Article
Corrections and comments
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Authors and funding
5 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Uroporphyrinogen decarboxylase (UROD) has been suggested as a protectant against radiation for head and neck cancer (HNC). In this study, we employed traditional Chinese medicine (TCM) compounds from TCM Database@Taiwan (http://tcm.cmu.edu.tw/) to screen for drug-like candidates with potential UROD inhibition characteristics using virtual screening techniques. Isopraeroside IV, scopolin, and nodakenin exhibited the highest Dock Scores, and were predicted to have good Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties. Two common moieties, 2H-chromen-2-one and glucoside, were observed among the top TCM candidates. Cross comparison of the docking poses indicated that candidates formed stable interactions with key binding and catalytic residues of UROD through these two moieties. The 2H-chromen-2-one moiety enabled pi-cation interactions with Arg37 and H-bonds with Tyr164. The glucoside moiety was involved in forming H-bonds with Arg37 and Asp86. From our computational results, we propose isopraeroside IV, scopolin, and nodakenin as ligands that might exhibit drug-like inhibitory effects on UROD. The glucoside and 2H-chromen-2-one moieties may potentially be used for designing inhibitors of UROD.
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