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

Clifford W Fong (1)

1 Eigenenergy

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, SE(ΔG desolvation) standard errors of ΔG desolvation , SE(ΔG lipophilicity), standard errors of ΔG lipophilicity , SE(Dipole Moment) standard errors for dipole moments, SE (Molecular Volume) standard errors for molecular volumes as calculated from " t " distribution statistics, QM quantum mechanics,

Mots clés: Fluoroquinolones; anti-bacterial; anti-malarial; hERG cardiac QT prolongation; quantum mechanics

Domaines: Chimie théorique et/ou physique; Chimie thérapeutique

Clifford W Fong. A novel predictive model for the anti-bacterial, anti-malarial and hERG cardiac QT prolongation properties of fluoroquinolones. [Research Report] Eigenenergy, Adelaide, Australia. 2016. ⟨hal-01363812⟩