Computer Aided Drug Discovery (Structure-based and ligand-based design).

Computer Aided Drug Discovery (Structure-based and ligand-based design).

Authors: Ugwuja DI, Okoro UC
Publication: FUW Trends in Science & Technology Journal
Software: ADMET Predictor®

Driven by chemistry but increasingly guided by pharmacology and the clinical sciences, drug research has contributed more to the progress of medicine during the past century than any other scientific factor.

Rapid Experimental and Computational Determination of Phenethylamine Drug Analogue Lipophilicity

Rapid Experimental and Computational Determination of Phenethylamine Drug Analogue Lipophilicity

Publication: Forensic Chem

In this work, synthetic phenethylamine drug analogues were synthesized using a shotgun method and rapidly characterized via electrospray ionization-mass spectrometry (ESI-MS) for structural confirmation...

An Agent-Based Approach to Dynamically Represent the Pharmacokinetic Properties of Baicalein

An Agent-Based Approach to Dynamically Represent the Pharmacokinetic Properties of Baicalein

Authors: Zhu X, Deng J, Zuo Z, Lam TN
Publication: AAPS J
Software: ADMET Predictor®

Baicalein, a typical flavonoid presented in Scutellariae radix, exhibits a unique metabolic profile during first-pass metabolism: parallel glucuronidation and sulfation pathways, with possible substrate inhibition in both pathways.

Prediction of the pharmacokinetics and tissue distribution of levofloxacin in humans based on an extrapolated PBPK model

Prediction of the pharmacokinetics and tissue distribution of levofloxacin in humans based on an extrapolated PBPK model

Publication: Eur J Drug Metab Pharmacokinet
Software: GastroPlus®

This study developed a physiologically based pharmacokinetic (PBPK) model in intraabdominally infected rats and extrapolated it to humansto predict the levofloxacin pharmacokinetics and penetration into tissues.

In silico screening of novel inhibitors of M17 Leucine Amino Peptidase (LAP) of Plasmodium vivax as therapeutic candidate

In silico screening of novel inhibitors of M17 Leucine Amino Peptidase (LAP) of Plasmodium vivax as therapeutic candidate

Authors: Rout S, Mahapatra RK
Publication: Biomed Pharmacother

M17 LAP (Leucine Amino Peptidase) plays an important role in the hydrolysis of amino acids essential for growth and development of Plasmodium vivax(Pv), the pathogen causing malaria.

Development of In Vitro In Vivo Correlation Models for Clopidogrel Tablets to Describe Administration Under Fasting and Fed Conditions

Development of In Vitro In Vivo Correlation Models for Clopidogrel Tablets to Describe Administration Under Fasting and Fed Conditions

Publication: Farmacia

The dissolution profiles of clopidogrel 75 mg tablets in compendial gastric and intestinal media as well as in biorelevant simulated gastric and intestinal media mimicking fasting and fed conditions were determined.

Pore blocking: An innovative formulation strategy for the design of alcohol resistant multi-particulate dosage forms

Pore blocking: An innovative formulation strategy for the design of alcohol resistant multi-particulate dosage forms

Publication: Int J Pharm

In this work calcium stearate (CaSt) multi-particulates loaded with codeine phosphate (COP) were developed in an attempt to provide extended release (ER) combined with alcohol dose dumping (ADD) resistance.

Physiologically Based Absorption Modeling to Explore the Impact of Food and Gastric pH Changes on the Pharmacokinetics of Alectinib.

Physiologically Based Absorption Modeling to Explore the Impact of Food and Gastric pH Changes on the Pharmacokinetics of Alectinib.

Publication: AAPS J
Software: ADMET Predictor®

Alectinib, a lipophilic, basic, anaplastic lymphoma kinase (ALK) inhibitor with very low aqueous solubility, has received Food and Drug Administration-accelerated approval for the treatment of patients with ALK+ non-small-cell lung cancer.

Physiologically Based Absorption Modeling to Explore the Impact of Food and Gastric pH Changes on the Pharmacokinetics of Alectinib

Physiologically Based Absorption Modeling to Explore the Impact of Food and Gastric pH Changes on the Pharmacokinetics of Alectinib

Publication: AAPS J

Alectinib, a lipophilic, basic, anaplastic lymphoma kinase (ALK) inhibitor with very low aqueous solubility, has received Food and Drug Administration-accelerated approval for the...

A Physiologically Based Pharmacokinetic Model for Ganciclovir and Its Prodrug Valganciclovir in Adults and Children

A Physiologically Based Pharmacokinetic Model for Ganciclovir and Its Prodrug Valganciclovir in Adults and Children

Publication: AAPS J
Division: PBPK

A physiologically based pharmacokinetic (PBPK) model has been developed for ganciclovir and its prodrug valganciclovir.

A comparison of two semi-mechanistic models for prolactin release and prediction of receptor occupancy following administration of dopamine D2 receptor antagonists in rats

A comparison of two semi-mechanistic models for prolactin release and prediction of receptor occupancy following administration of dopamine D2 receptor antagonists in rats

Publication: Eur J Pharmacol
Division: PBPK

We compared the model performance of two semi-mechanistic pharmacokinetic-pharmacodynamic models, the precursor pool model and the agonist-antagonist interaction model...

Discovery of a Potential HER2 Inhibitor from Natural Products for the Treatment of HER2-Positive Breast Cancer.

Discovery of a Potential HER2 Inhibitor from Natural Products for the Treatment of HER2-Positive Breast Cancer.

Authors: Li J, Wang H, Li J, Wu C
Publication: Int J Mol Sciences
Software: ADMET Predictor®

Breast cancer is one of the most lethal types of cancer in women worldwide due to the late stage detection and resistance to traditional chemotherapy.

Physiologically-Based Pharmacokinetic Modeling in Pediatric Oncology Drug Development

Physiologically-Based Pharmacokinetic Modeling in Pediatric Oncology Drug Development

Authors: Rioux N, Waters NJ
Publication: Drug Metab Dispos

Childhood cancer represents more than 100 rare and ultra-rare diseases, with an estimated 12,400 new cases diagnosed each year in the United States.

Clinical Micro-Dose Studies to Explore the Human Pharmacokinetics of Four Selective Inhibitors of Human Nav1.7 Voltage-Dependent Sodium Channels

Clinical Micro-Dose Studies to Explore the Human Pharmacokinetics of Four Selective Inhibitors of Human Nav1.7 Voltage-Dependent Sodium Channels

Publication: Clin Pharmacokinet
Software: GastroPlus®

The emergence of genetic data linking Nav1.7 sodium channel over- and under- expression to human pain signalling has led to an interest in the treatment of chronic pain through inhibition of Nav1.7 channels.