This product is isolated and purified from the herbs of Coriaria nepalensis
Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
412.1±45.0 °C at 760 mmHg
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This study aims to quantify clinical and economic burden of rotavirus (RV) infection pre- and post-vaccine introduction in commercially insured and Medicaid populations. Beneficiaries with continuous enrollment for ≥6 months while <5 years of age were identified separately in commercial (2000-2010) and Medicaid (2002-2009) claims databases. Commercial and Medicaid databases included 3 998 708 and 1 034 440 eligible children, respectively, observed from enrollment start date(s) to end of eligibility or 5-years-old. Rates of RV-coded and diarrhea-coded encounters and first RV episodes, and incremental cost of first RV episodes were calculated. In the post-vaccine period, rates per 10 000 person-years for RV-coded hospitalizations, outpatient visits and ER visits were 5.58 (95% CI, 5.37-5.80), 6.96 (95% CI, 6.75-7.20), and 4.85 (95% CI, 4.66-5.06), respectively (pre-vaccine, 16.67 [95% CI, 16.19-17.15], 13.20 [95% CI, 12.78-13.63], 11.26 [95% CI, 10.87-11.66], respectively), for commercially insured. In Medicaid the corresponding rates were 10.53 (95% CI, 9.60-11.56), 11.72 (95% CI, 10.73-12.80), and 9.11 (95% CI, 8.24-10.07) (pre-vaccine, 19.78 [95% CI, 19.14-20.45], 19.39 [95% CI, 18.75-20.05], 27.61 [95% CI, 26.84-28.40]). Incidence rate per 10 000 person-years for first RV episode pre- vs. post-vaccine were 27.03 (95% CI, 26.42-27.65) vs. 10.14 (95% CI, 9.86-10.44) in the commercially insured population and 37.71 (95% CI, 36.81-38.63) vs. 18.64 (95% CI, 17.37-19.99) in Medicaid. Incremental per-patient per-month cost of first RV episode was $3363 (95% CI, $3308-$3418) among commercially insured and $1831 (95% CI, $1768-$1887) in Medicaid. Since vaccine introduction clinical burden of RV disease decreased among children; costs associated with RV episodes remained significant across insured populations.
rotavirus, vaccine, diarrhea, resource utilization, hospitalization, economic
Clinical and cost burden of rotavirus infection before and after introduction of rotavirus vaccines among commercially and Medicaid insured children in the United States
Girishanthy Krishnarajah,1,* Kitaw Demissie,2 Patrick Lefebvre,3 Sunanda Gaur,4 and Mei Sheng Duh5
We screened 26 bisphosphonates against a farnesyl diphosphate synthase from Plasmodium vivax, finding a poor correlation between enzyme and cell growth inhibition (R2 = 0.06). To better predict cell activity data, we then used a combinatorial descriptor search in which pIC50(cell) = a pIC50(enzyme) + bB + cC + d, where B and C are descriptors (such as SlogP), and a—d are coefficients. R2 increased from 0.01 to 0.74 (for a leave-two-out test set of 26 predictions). The method was then further validated using data for nine other systems, including bacterial, viral, and mammalian cell systems. On average, experimental/predicted cell pIC50 correlations increased from R2 = 0.28 (for an enzyme-only test set) to 0.70 (for enzyme plus two descriptor test set predictions), while predictions based on scrambled cell activity had no predictive value (R2 = 0.13). These results are of interest since they represent a general way to predict cell from enzyme inhibition data, with in three cases, R2 values increasing from ∼0.02 to 0.72.
Bisphosphonate Inhibition of a Plasmodium Farnesyl Diphosphate Synthase and a General Method for Predicting Cell-Based Activity from Enzyme Data
Dushyant Mukkamala,†‡ Joo Hwan No,†‡ Lauren M. Cass,§ Ting-Kai Chang,∥ and Eric Oldfield*†∥
2009 Oct 21
Camptothecin (CPT), a natural product and its synthetic derivatives exert potent anticancer activity by selectively targeting DNA Topoisomerase I (Top1) enzyme. CPT and its clinically approved derivatives are used as Top1 poisons for cancer therapy suffer from many limitations related to stability and toxicity. In order to envisage structurally diverse novel chemical entity as Top1 poison with better efficacy, Ligand-based-pharmacophore model was developed using 3D QSAR pharmacophore generation (HypoGen algorithm) methodology in Discovery studio 4.1 clients. The chemical features of 29 CPT derivatives were taken as the training set. The selected pharmacophore model Hypo1 was further validated by 33 test set molecules and used as a query model for further screening of 1,087,724 drug-like molecules from ZINC databases. These molecules were subjected to several assessments such as Lipinski rule of 5, SMART filtration and activity filtration. The molecule obtained after filtration was further scrutinized by molecular docking analysis on the active site of Top1 crystal structure (PDB ID: 1T8I). Six potential inhibitory molecules have been selected by analyzing the binding interaction and Ligand-Pharmacophore mapping with the validated pharmacophore model. Toxicity assessment TOPKAT program provided three potential inhibitory ‘hit molecules’ ZINC68997780, ZINC15018994 and ZINC38550809. MD simulation of these three molecules proved that the ligand binding into the protein-DNA cleavage complex is stable and the protein-ligands conformation remains unchanged. These three hit molecules can be utilized for designing future class of potential topoisomerase I inhibitor.
Topoisomerase I, Camptothecin, Anticancer agent, Inhibitor, Pharmacophore, Virtual screening, ZINC database, Molecular dynamics, Toxicity, ADMET
Ligand-based Pharmacophore Modeling, Virtual Screening and Molecular Docking Studies for Discovery of Potential Topoisomerase I Inhibitors
Sourav Pal,a,b Vinay Kumar,a,c Biswajit Kundu,a Debomita Bhattacharya,a Nagothy Preethy,a,c Mamindla Prashanth Reddy,a,c and Arindam Talukdara,b,⁎