Molecular docking, binding mode analysis, molecular dynamics, and prediction of ADMET/toxicity properties of selective potential antiviral agents against SARS-CoV-2 main protease: an effort toward drug repurposing to combat COVID-19

Molecular docking, binding mode analysis, molecular dynamics, and prediction of ADMET/toxicity properties of selective potential antiviral agents against SARS-CoV-2 main protease: an effort toward drug repurposing to combat COVID-19

Authors: Rai H, Barik A, Singh YP, Suresh A, Singh G, Nayak UY, Dubey VK, Modi G
Publication: Mol Divers
Keywords: Dynamics/simulation study, molecular docking, Potential antiviral agents, SARS-CoV-2 main protease (Mpro)
Software: ADMET Predictor®

The presence of pharmaceutically active substances (PhACs) in aquatic ecosystems is of great concern due to their constant occurrence in different water systems and potential negative effects and ground water on the...

Mucoadhesive Gelatin Buccal Films with Propranolol Hydrochloride: Evaluation of Mechanical, Mucoadhesive, and Biopharmaceutical Properties

Mucoadhesive Gelatin Buccal Films with Propranolol Hydrochloride: Evaluation of Mechanical, Mucoadhesive, and Biopharmaceutical Properties

Authors: Jovanović M, Tomić N, Cvijić S, Stojanović D, Ibric S, Uskoković P
Keywords: gastroplus, intraoral, mechanistic absorption, oral cavity, pbbm, PBPK modeling, physiologically based biopharmaceutics modeling
Software: GastroPlus®

This study processes and characterizes propranolol hydrochloride/gelatin mucoadhesive buccal films.

Thermodynamic, Computational Solubility Parameters in Organic Solvents and In Silico GastroPlus Based Prediction of Ketoconazole

Thermodynamic, Computational Solubility Parameters in Organic Solvents and In Silico GastroPlus Based Prediction of Ketoconazole

Authors: Alshehri S, Hussain A, Ahsan MN, Ali R, Siddique MUM
Publication: ACS Omega
Keywords: admet predictor, dissolution kinetics, gastroplus, mechanistic absorption model, pbbm, PBPK modeling, physiologically based biopharmaceutics
Software: ADMET Predictor®, GastroPlus®

The study aimed to select a suitable solvent capable to solubilize ketoconazole (KETO) and serve as a permeation enhancer across the skin.

Occurrence of pharmaceutical metabolites and transformation products in the aquatic environment of the Mediterranean area

Occurrence of pharmaceutical metabolites and transformation products in the aquatic environment of the Mediterranean area

Authors: Ibáñez M, Bijlsma L, Pitarch E, Lopez FJ, Hernández F
Publication: Trends Analyt Chem
Keywords: Aquatic environment, Liquid chromatography, Mass Spectrometry, Mediterranean area, Pharmaceutical metabolites
Software: ADMET Predictor®

The presence of pharmaceutically active substances (PhACs) in aquatic ecosystems is of great concern due to their constant occurrence in different water systems and potential negative effects on the quality of water...

Dosage Adjustment for Ceftazidime in Pediatric Patients With Renal Impairment Using Physiologically Based Pharmacokinetic Modeling

Dosage Adjustment for Ceftazidime in Pediatric Patients With Renal Impairment Using Physiologically Based Pharmacokinetic Modeling

Authors: Zhou J, You X, Ke M, Ye L, Wu W, Huang P, Lin C
Publication: J Pharm Sci
Keywords: children, disease modeling, gastroplus, IVIVE, mechanistic absorption model, pbbm, PBPK modeling, physiologically based biopharmaceutics
Software: GastroPlus®

Physiologically based pharmacokinetic (PBPK) modeling has unique advantages in investigating the pharmacokinetics of drugs in special populations.

NITD-688, a pan-serotype inhibitor of the dengue virus NS4B protein, shows favorable pharmacokinetics and efficacy in preclinical animal models

NITD-688, a pan-serotype inhibitor of the dengue virus NS4B protein, shows favorable pharmacokinetics and efficacy in preclinical animal models

Authors: Moquin SA, Simon O, Karuna R, Lakshminarayana SB, Yokokawa F, Wang F, Saravanan C, Zhang J, Day CW, Chan K, Wang QY, Lu S, Dong H, Wan KF, Lim SP, Liu W, Seh CC, Chen YL, Xu H, Barkan DT, Kounde CS, Sim WLS, Wang G, Yeo HQ, Zou B, Chan WL, Ding M, Song JG, Li M, Osborne C, Blasco F, Sarko C, Beer D, Bonamy GMC, Sasseville VG, Shi PY, Diagana TT, Yeung BKS, Gu F
Publication: Sci Transl Med
Keywords: fih, FIHSimulator, first-in-human predictions, gastroplus, IVIVE, pbbm, PBPK modeling, physiologically based biopharmaceutics, physiologically based pharmacokinetics
Software: GastroPlus®

Dengue virus (DENV) is a mosquito-borne flavivirus that poses a threat to public health, yet no antiviral drug is available.

A Curious Case for Development of Kinase Inhibitors as Antigiardiasis Treatments Using Advanced Drug Techniques

A Curious Case for Development of Kinase Inhibitors as Antigiardiasis Treatments Using Advanced Drug Techniques

Authors: Michaels SA, Hennessey KM, Paragas N, Paredez AR, Ojo KK
Publication: ACS Infect Dis
Keywords: admet predictor, biopharmaceutics, gastroplus, mechanistic absorption model, pbbm, PBPK modeling
Software: ADMET Predictor®, GastroPlus®

Giardiasis is a neglected parasitic diarrheal disease that is particularly associated with poverty.

Quantitative analysis of an impact of P-glycoprotein on edoxaban’s disposition using a human physiologically based pharmacokinetic (PBPK) model

Quantitative analysis of an impact of P-glycoprotein on edoxaban’s disposition using a human physiologically based pharmacokinetic (PBPK) model

Authors: Kato T, Mikkaichi T, Yoshigae Y, Okudaira N, Shimizu T, Izumi T, Ando S, Matsumoto Y
Publication: Int J Pharm
Keywords: gastroplus, mechanistic absorption model, nonlinear kinetics, pbbm, PBPK modeling, physiologically based biopharmaceutics, transporters
Software: GastroPlus®

The purpose of this study was to evaluate the impact of P-glycoprotein (P-gp) efflux on edoxaban absorption in gastrointestinal tracts...

Development of PBPK/PD Model to Predict Impact of Genetic Polymorphisms on thePharmacokinetics and Pharmacodynamicsrepresented by receptor/transporter occupancyof CNS drugs

Development of PBPK/PD Model to Predict Impact of Genetic Polymorphisms on thePharmacokinetics and Pharmacodynamicsrepresented by receptor/transporter occupancyof CNS drugs

Authors: Alqahtani S, Kaddoumi A
Publication: Univ. Louisiana Monroe, School of Pharmacy
Keywords: CNS, oral dosing, PBPK modeling, PD models, PK profile
Software: ADMET Predictor®, GastroPlus®

The general workflow of PBPK modeling and simulation of test compounds in normalpatients and patients with genetic variations consisted of the following steps (see Fig. 1)