In Silico Prediction of Ionization

In Silico Prediction of Ionization

Authors: Fraczkiewicz R
Publication: Comprehensive Medicinal Chemistry II, Vol. 5
Keywords: acid–base equilibrium, acidity, aqueous ionization, basicity, in silico prediction, ionization prediction, linear free energy relationships (LEFR), pKa, pKa prediction, quantitative structure–activity relationship (QSAR)
Software: ADMET Predictor®
Division: Simulations Plus

The focus of this chapter is computational methods for the prediction of aqueous ionization of organic molecules.

Population pharmacokinetics of tigecycline in patients with complicated intra-abdominal or skin and skin structure infections

Population pharmacokinetics of tigecycline in patients with complicated intra-abdominal or skin and skin structure infections

Authors: Van Wart S, Owen JS, Ludwig EA, Meagher AK, Korth-Bradley JM, Cirincione BB
Publication: Antimicrob Agents Chemother
Keywords: 80 and over, abdomen, adolescent, adult, aged, analogs & derivatives, anti-bacterial agents, area under curve, bacterial infections, blood, clinical trials, Creatinine, female, humans, infection, male, metabolism, middle-aged, Minocycline, models, Tigecycline
Division: Cognigen

Tigecycline, a first-in-class expanded glycylcycline antimicrobial agent, has demonstrated efficacy in the treatment of complicated skin and skin structure infections...

Population Pharmacokinetics of (R)-Albuterol Following Inhaled Levalbuterol or Racemic Albuterol via a Hydrofluoroalkane Metered Dose Inhaler in Pediatric and Adult Asthma Patients

Population Pharmacokinetics of (R)-Albuterol Following Inhaled Levalbuterol or Racemic Albuterol via a Hydrofluoroalkane Metered Dose Inhaler in Pediatric and Adult Asthma Patients

Authors: Jaworowicz DJ, Maier G, Baumgartner RA, Hsu R, Grasela TH
Conference: AAPS
Keywords: bronchodilator, enantiomer, inhaled, NONMEM, PE%, pediatrics, PK, pulmonology, respiratory agents, weight
Division: Cognigen

Levalbuterol (LEV), the (R)-enantiomer of racemic albuterol (RA), is approved for the treatment or prevention of bronchospasm in patients ≥4 years of age via metered dose inhaler (MDI). A population…

Population Pharmacokinetics of Nebulized Arformoterol in Subjects with COPD

Population Pharmacokinetics of Nebulized Arformoterol in Subjects with COPD

Authors: Maier G, Kharidia J, Hanrahan JP, Hsu R, Jaworowicz DJ, Cirincione B, Owen JS, Grasela TH
Conference: ERSC
Keywords: bronchodilator, chronic obstructive pulmonary disease, FEV, forced expiratory volume, formoterol, inhaled, NONMEM, PE%, PK, pulmonology, respiratory, respiratory agents, weight
Division: Cognigen

(R,R)-Formoterol (ARF) is a highly selective, potent and long-acting β2-adrenoceptor agonist currently under development in the US for the longterm maintenance treatment of bronchoconstriction associated…

Exposure-Response Relationship for Nebulized Arformoterol in Subjects with COPD

Exposure-Response Relationship for Nebulized Arformoterol in Subjects with COPD

Authors: Maier G, Kharidia J, Hanrahan JP, Hsu R, Jaworowicz DJ, Cirincione B, Owen JS, Grasela TH
Conference: ERSC
Keywords: biophase, bronchodilator, chronic obstructive pulmonary disease, Emax, FEV, forced expiratory volume, formoterol, hypothetical compartment, hysteresis, inhaled, link model, NONMEM, PK/PD, pulmonology, respiratory agents, SAS, steady state, time lag
Division: Cognigen

Arformoterol (ARF) is a highly selective, potent, long-acting β2-adrenoceptor agonist under development in the US for the maintenance treatment of bronchoconstriction associated with COPD. An initial…

Biorelevant dissolution media as a predictive tool for glyburide a class II drug

Biorelevant dissolution media as a predictive tool for glyburide a class II drug

Authors: Wei H, Loebenberg R
Publication: Eur J Pharm Sci
Keywords: biorelevant dissolution media (BDM), computer simulation, dynamic dissolution, in silico, in vitro, in vitro dissolution, in vitro-in vivo correlation (IVIVC), oral drug absorption, permeability, solubility
Software: GastroPlus®

The purpose of this study was to predict the oral absorption of glyburide. Biorelevant dissolution methods, combined with permeability measurements and computational simulations, were used...

In Silico Modeling of Non-Linear Drug Absorption for the P-gp Substrate Talinolol and of Consequences for the Resulting Pharmacodynamic Effect

In Silico Modeling of Non-Linear Drug Absorption for the P-gp Substrate Talinolol and of Consequences for the Resulting Pharmacodynamic Effect

Authors: Tubic-Grozdanis M, Wagner D, Spahn-Langguth H, Bolger MB, Langguth P
Publication: AAPS J
Keywords: absorption, intestinal efflux, P-glycoprotein, pharmacokinetics, simulation, talinolol
Software: GastroPlus®
Division: Simulations Plus

The aim of the present work was to demonstrate P-glycoprotein's involvement in the non-linear talinolol pharmacokinetics using an advanced compartment and transit model (ACAT) and to compare...

Inhibition of the NF-kappaB pathway by varicella-zoster virus in vitro and in human epidermal cells in vivo

Inhibition of the NF-kappaB pathway by varicella-zoster virus in vitro and in human epidermal cells in vivo

Authors: Jones JO, Arvin AM
Publication: J Virol
Keywords: cellular antiviral response, kappa B (NF-kappaB)-responsive genes, varicella-zoster virus (VZV)
Division: Simulations Plus

Varicella-zoster virus (VZV) is an alphaherpesvirus that causes varicella and herpes zoster. Using human cellular DNA microarrays, we found that many nuclear factor kappa B...