A novel predictive model for the anti-bacterial, anti-malarial and hERG cardiac QT prolongation properties of fluoroquinolonesReport as inadecuate




A novel predictive model for the anti-bacterial, anti-malarial and hERG cardiac QT prolongation properties of fluoroquinolones - Download this document for free, or read online. Document in PDF available to download.

1 Eigenenergy

Abstract : Abbreviations FQs Fluoroquinolones, BBB Blood brain barrier, TdP Torsades de Pointes, GI gastrointestinal tract, IC 50 Half maximal Inhibitory concentration , MIC Minimum inhibitory concentrations, ZW zwitterion, steady state uptake R ss, F blood plasma concentrations, CBP Chronic bacterial prostatis, BSA bovine serum albumin, MRP2 Multidrug resistance-associated protein 2 or specific organic anion transporter 1 cMOAT or ATP-binding cassette sub-family C member 2 ABCC2, OATP organic anion uptake transporter, OCT organic cation influx transporter, ΔG desolvation free energy of water desolvation, ΔG lipophilicity free energy of lipophilicity or hydrophobicity, ΔG desolv,CDS free energy of water desolvation of the cavitation dispersion solvent structure CDS, ΔG lipo,CDS free energy of lipophilicity or hydrophobicity for the CDS, DM dipole moment DM, SASA solvent accessible surface area, R 2 multiple correlation coefficient, F the F test of significance, SEE standards errors for the estimates, SEΔG desolvation standard errors of ΔG desolvation , SEΔG lipophilicity, standard errors of ΔG lipophilicity , SEDipole Moment standard errors for dipole moments, SE Molecular Volume standard errors for molecular volumes as calculated from - t - distribution statistics, QM quantum mechanics,

Keywords : hERG cardiac QT prolongation anti-malarial Fluoroquinolones anti-bacterial quantum mechanics





Author: Clifford Fong -

Source: https://hal.archives-ouvertes.fr/



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