Validation of quantitative structure–activity relationship models to predict water-solubility of organic compounds

Validation of quantitative structure–activity relationship models to predict water-solubility of organic compounds

Authors: Cappelli CI, Manganelli S, Lombardo A, Gissi A, Benfenati E
Publication: Sci Total Environ
Keywords: comparison study, quantitative structure–activity relationships, REACH, water-solubility
Software: ADMET Predictor®

Water-solubility is an important physicochemical property in pharmaceutical and environmental studies. We assessed the performance of five predictive computer models: ACD/PhysChem History...

Is the full potential of the Biopharmaceutics Classification System reached?

Is the full potential of the Biopharmaceutics Classification System reached?

Authors: Bergstrom CAS, Andersson SB, Fagerberg JH, Ragnarsson G, Lindahl A
Publication: Eur J Pharm Sci
Keywords: ADME/Tox properties, biopharmaceutical classification system, biorelevant dissolution, dose number, in silico, poorly soluble, solubility
Software: ADMET Predictor®

In this paper we analyse how the biopharmaceutics classification system (BCS) has been used to date. A survey of the literature resulted in a compilation of 242 compounds for which BCS classes were reported.

Bioisosteric approach in designing new monastrol derivatives: an investigation on their ADMET prediction using in silico derived parameters

Bioisosteric approach in designing new monastrol derivatives: an investigation on their ADMET prediction using in silico derived parameters

Authors: Hassan SF, Rashid U, Ansari FL, Ul-Haq Z
Publication: J Mol Graph Model
Keywords: ADME/Tox properties, antimitotic, bioisosterism, kinesin spindle protein, monastrol
Software: ADMET Predictor®

Medicinal chemists are facing an increasing challenge to deliver safer and more effective medicines. An appropriate balance between drug-like properties such as solubility, permeability, metabolic stability...

Profiling Biopharmaceutical Deciding Properties of Absorption of Lansoprazole Enteric-Coated Tablets Using Gastrointestinal Simulation Technology

Profiling Biopharmaceutical Deciding Properties of Absorption of Lansoprazole Enteric-Coated Tablets Using Gastrointestinal Simulation Technology

Authors: Wu C, Sun L, Sun J, Yang Y, Ren C, Ai X, Lian H, He Z
Publication: Int J Pharm
Keywords: formulation optimization, gastrointestinal simulation technology, lansoprazole, parameter sensitivity analysis
Software: GastroPlus®

The aim of the present study was to correlate in vitro properties of drug formulation to its in vivo performance, and to elucidate the deciding properties of oral absorption.

Tedizolid Population Pharmacokinetics, Exposure-Response, and Target Attainment

Tedizolid Population Pharmacokinetics, Exposure-Response, and Target Attainment

Authors: Flanagan S, Passarell JA, Lu Q, Fiedler-Kelly J, Prokocimer P
Conference: ICAAC
Keywords: anti-infectives, infectious disease
Division: Clinical Pharmacology and Pharmacometrics (CPP)

Tedizolid phosphate is a novel antibiotic prodrug rapidly converted by phosphatases to its active moiety tedizolid after administration. Tedizolid is 4-16 fold more potent in vitro than linezolid against…

Utility of Physiologically Based Modeling and Preclinical In Vitro/In Vivo Data to Mitigate Positive Food Effect in a BCS Class 2 Compound

Utility of Physiologically Based Modeling and Preclinical In Vitro/In Vivo Data to Mitigate Positive Food Effect in a BCS Class 2 Compound

Authors: Xia B, Heimbach T, Lin TH, Li S, Zhang H, Sheng J, He H
Publication: AAPS PharmSciTech
Keywords: biological models, dogs, food-drug interactions, humans, in vitro techniques, oral administration, pharmacokinetics, solubility
Software: GastroPlus®

Physiologically based pharmacokinetic (PBPK) modeling has become a useful tool to estimate the performance of orally administrated drugs.

Amorphous solid dispersions and nano-crystal technologies for poorly water-soluble drug delivery

Amorphous solid dispersions and nano-crystal technologies for poorly water-soluble drug delivery

Authors: Brough C, Williams RO 3rd
Publication: Int J Pharm
Keywords: amorphous solid dispersions, nano-crystal, nanoparticles, poorly water-soluble drugs
Software: GastroPlus®

Poor water-solubility is a common characteristic of drug candidates in pharmaceutical development pipelines today. Various processes have been developed to increase the solubility, dissolution rate...

Oral delivery of anticancer drugs: Challenges and opportunities

Oral delivery of anticancer drugs: Challenges and opportunities

Authors: Thanki K, Gangwal RP, Sangamwar AT, Jain S
Publication: J Control Release
Keywords: animals, antineoplastic agents, drug delivery systems, humans, neoplasms drug therapy, oral administration
Software: ADMET Predictor®

The present report focuses on the various aspects of oral delivery of anticancer drugs. The significance of oral delivery in cancer therapeutics has been highlighted which principally includes...

In Vitro-In Vivo Correlation of Efavirenz Tablets Using GastroPlus®

In Vitro-In Vivo Correlation of Efavirenz Tablets Using GastroPlus®

Authors: Honório TD, Pinto EC, Rocha HV, Esteves VS, Dos Santos TC, Castro HC, Rodrigues CR, de Sousa VP, Cabral LM
Publication: AAPS PharmSciTech
Keywords: benzoxazines, biological availability, in vitro techniques, reverse transcriptase inhibitors, solubility, therapeutic equivalency
Software: GastroPlus®

The aim of the present work was to use GastroPlus™ software for the prediction of pharmacokinetic profiles and in vitro-in vivo correlation (IVIVC) as tools to optimize the development of new generic medications.

Physiologically Based Pharmacokinetic Modelling to Predict Single- and Multiple-Dose Human Pharmacokinetics of Bitopertin

Physiologically Based Pharmacokinetic Modelling to Predict Single- and Multiple-Dose Human Pharmacokinetics of Bitopertin

Authors: Parrott N, Hainzl D, Alberati D, Hofmann C, Robson R, Boutouyrie B, Martin-Facklam M
Publication: Clin Pharmacokinet
Keywords: biorelevant medium, electronic supplementary material, human pharmacokinetic, Physiologically based pharmacokinetic (PBPK) modeling, preclinical species
Software: GastroPlus®

This paper describes the use of physiologically based pharmacokinetic (PBPK) modelling and preclinical data to gain insights into and predict bitopertin clinical pharmacokinetics.

In Vitro Characterization of Axitinib Interactions with Human Efflux and Hepatic Uptake Transporters: Implications for Disposition and Drug Interactions

In Vitro Characterization of Axitinib Interactions with Human Efflux and Hepatic Uptake Transporters: Implications for Disposition and Drug Interactions

Authors: Reyner EL, Sevidal S, West MA, Clouser-Roche A, Freiwald S, Fenner K, Ullah M, Lee CA, Smith BJ
Publication: Drug Metab Dispos
Keywords: animals, autoradiography, Caco-2 cells, drug interactions, hepatocytes, imidazoles, liver metabolism, metabolism, mice, neoplasm proteins, P-glycoprotein, permeability, protein kinase inhibitors, risk assessment, solubility
Software: GastroPlus®

Axitinib is an inhibitor of tyrosine kinase vascular endothelin growth factor receptors 1, 2, and 3. The ATP-binding cassette (ABC) and solute carrier (SLC) transport properties of axitinib...

Investigation of clinical pharmacokinetic variability of an opioid antagonist through physiologically based absorption modeling

Investigation of clinical pharmacokinetic variability of an opioid antagonist through physiologically based absorption modeling

Authors: Ding X, He M, Kulkarni R, Patel N, Zhang X
Publication: J Pharm Sci
Keywords: computer simulation, drug effects, oral absorption, permeability, pharmacokinetics
Software: GastroPlus®

Identifying the source of inter- and/or intrasubject variability in pharmacokinetics (PK) provides fundamental information in understanding the pharmacokinetics-pharmacodynamics relationship...