In Silico Analyses of a Promising Drug Candidate for the Treatment of Amyotrophic Lateral Sclerosis Targeting Superoxide Dismutase I Protein

In Silico Analyses of a Promising Drug Candidate for the Treatment of Amyotrophic Lateral Sclerosis Targeting Superoxide Dismutase I Protein

Authors: Pereira GRC, Abrahim-Vieira BA, de Mesquita JF
Publication: Pharmaceutics
Keywords: Amyotrophic lateral sclerosis (ALS), neurodegenerative disorder, pharmacokinetics, toxicological assessments
Software: ADMET Predictor®

Amyotrophic lateral sclerosis (ALS) is the most prevalent motor neuron disorder in adults, which is associated with a highly disabling condition

Preferential Solvation Study of Rosuvastatin in the {PEG400 (1) + Water (2)} Cosolvent Mixture and GastroPlus Software-Based In Vivo Predictions

Preferential Solvation Study of Rosuvastatin in the {PEG400 (1) + Water (2)} Cosolvent Mixture and GastroPlus Software-Based In Vivo Predictions

Authors: Hussain A, Afzal O, Yasmin S, Haider N, Altamimi ASA, Martinez F, Acree Jr. WE, Ramzan M
Publication: ACS Omega
Keywords: biopharmaceutics, gastroplus, pbbm, PBPK modeling, physiologically based pharmacokinetics
Software: GastroPlus®

Rosuvastatin (RST) is a poorly water-soluble drug responsible for limited in vivo dissolution and subsequently low oral systemic absorption (poor bioavailability).

Pharmacokinetic/pharmacodynamic analysis of apixaban to determine dosing regimens for pediatric patients with acute lymphoblastic leukemia or lymphoblastic lymphoma treated with asparaginase: analysis from the PREVAPIX study

Pharmacokinetic/pharmacodynamic analysis of apixaban to determine dosing regimens for pediatric patients with acute lymphoblastic leukemia or lymphoblastic lymphoma treated with asparaginase: analysis from the PREVAPIX study

Authors: Jarugula P, Ajavon-Hartmann T, Obianom O, Ludwig EA, Crevar C, Marchisin D, Wang Z, Chen W, He B, Perera V, Murthy B, Merali S
Conference: ASCPT
Keywords: Acute Lymphoblastic Leukemia, ALL, Apixaban, Asparaginase, LL, Lymphoblastic Lymphoma, pharmacokinetic/pharmacodynamic, PK/PD, pkpd, PREVAPIX Study, Venous thromboembolism, VTE, VTE prevention, VTEp
Division: Clinical Pharmacology and Pharmacometrics (CPP)

Apixaban is an orally active, direct selective inhibitor of coagulation factor Xa (FXa),1 and may be a treatment option for prevention of venous thromboembolism (VTE) in children with...

Modeling and simulation to support apixaban dose recommendation for thromboembolism prevention in pediatric subjects with congenital or acquired heart disease requiring anticoagulation–saxophone study

Modeling and simulation to support apixaban dose recommendation for thromboembolism prevention in pediatric subjects with congenital or acquired heart disease requiring anticoagulation–saxophone study

Authors: Ajavon-Hartmann T, Jarugula P, Back H, Obianom O, Ludwig EA, Crevar C, Marchisin D, Wang Z, Chen W, He B, Perera V, Murthy B, Merali S
Conference: ASCPT
Keywords: Apixaban, congenital or acquired heart disease, SAXOPHONE Study
Division: Clinical Pharmacology and Pharmacometrics (CPP)

Apixaban is an oral, direct, selective factor Xa (FXa) inhibitor1 and may be a treatment option for venous thromboembolism prevention in...

Discovery of Clinical Candidate ACT-777991, a Potent CXCR3 Antagonist for Antigen-Driven and Inflammatory Pathologies

Discovery of Clinical Candidate ACT-777991, a Potent CXCR3 Antagonist for Antigen-Driven and Inflammatory Pathologies

Authors: Meyer EA, Äänismaa P, Ertel EA, Hühn E, Strasser DS, Rey M, Murphy MJ, Martinic MM, Pouzol L, Froidevaux S, Keller MP, Caroff E
Publication: J Med Chem
Keywords: admet predictor, discovery pk, FIHSimulator, first-in-human, gastroplus, machine learning, PBPK modeling, physiologically based pharmacokinetics
Software: GastroPlus®

The CXCR3 chemokine receptor is a G protein-coupled receptor mainly expressed on immune cells from the lymphoid lineage, including activated T cells.

A validated PBPK model is used in lieu of clinical studies to assess the risk of CYP3A4-mediated DDIs for an anticancer drug rivoceranib (victim) with weak/moderate CYP3A4 inhibitors (ranitidine/fluconazole), or with a moderate CYP3A4 inducer (efavirenz)

A validated PBPK model is used in lieu of clinical studies to assess the risk of CYP3A4-mediated DDIs for an anticancer drug rivoceranib (victim) with weak/moderate CYP3A4 inhibitors (ranitidine/fluconazole), or with a moderate CYP3A4 inducer (efavirenz)

Authors: Novakovic J, Fraczkiewicz G, Jang SH, Heckman J, Zhou M, Djebli N
Conference: ASCPT

A PBPK model for anticancer drug rivoceranib (RIV), a tyrosine kinase inhibitor (TKI) that selectively targets vascular endothelia growth factor...

CMC development of [14C]-labeled sotorasib for the conduct of microtracer human ADME study

CMC development of [14C]-labeled sotorasib for the conduct of microtracer human ADME study

Authors: Sharma S, Agarwal P, Parsons AT, Huckle JE, Correll TL
Publication: AAPS Open
Keywords: biopharmaceutics, gastroplus, in vitro dissolution, parameter sensitivity analysis, particle size distribution, pbbm, PBPK modeling, physiologically based pharmacokinetics
Software: GastroPlus®

Human absorption, distribution, metabolism, and excretion (hADME) studies of new drugs are required for global regulatory filings.

Liquid Chromatography–Electrospray Ionization Tandem Mass Spectrometry Estimation of Quercetin-Loaded Nanoemulsion in Rabbit Plasma: In Vivo–In Silico Pharmacokinetic Analysis Using GastroPlus

Liquid Chromatography–Electrospray Ionization Tandem Mass Spectrometry Estimation of Quercetin-Loaded Nanoemulsion in Rabbit Plasma: In Vivo–In Silico Pharmacokinetic Analysis Using GastroPlus

Authors: Das SS, Verma PRP, Sekarbabu V, Mohanty S, Pattnaik AK, Ruokolainen J, Kesari KK, Singh SK
Publication: ACS Omega
Keywords: biopharmaceutics, gastroplus, mechanistic ivivc, pbbm, PBPK modeling, physiologically based pharmacokinetics
Software: GastroPlus®

In the present study, we developed and validated a rapid, specific, sensitive, and reproducible liquid chromatography–electrospray ionization tandem mass spectrometry method...

Physiologically Based Pharmacokinetic Modelling to Predict Pharmacokinetics of Enavogliflozin, a Sodium-Dependent Glucose Transporter 2 Inhibitor, in Humans

Physiologically Based Pharmacokinetic Modelling to Predict Pharmacokinetics of Enavogliflozin, a Sodium-Dependent Glucose Transporter 2 Inhibitor, in Humans

Authors: Kim MS, Choi JS, Ji HY, Yang E, Park JS, Kim HS, Kim MJ, Cho IK, Chung SJ, Chae YJ, Lee KR
Publication: Pharmaceutics
Keywords: diabetes mellitus, DWP16001, Enavogliflozin, GCC5694A, in vitro–in vivo extrapolation, mechanistic kidney model, pharmacokinetics, physiologically-based pharmacokinetic modelling, sodium-glucose cotransporter 2 inhibitor
Software: ADMET Predictor®

Enavogliflozin is a sodium-dependent glucose cotransporter 2 (SGLT2) inhibitor approved for clinical use in South Korea.

NAFLDsym v2B Beta Release is Here: Insight into the Next Gen QSP Software Tool in Julia with Blazing Speed and Updated Interfacing

NAFLDsym v2B Beta Release is Here: Insight into the Next Gen QSP Software Tool in Julia with Blazing Speed and Updated Interfacing

Authors: Howell B, Siler SQ, McDaniel MC, Berry C, Huizar F
Keywords: graphical user interface (GUI), modeling and simulation, NAFLDsym v2B Beta, QSP (quantitative systems pharmacology) modeling program, QST modeling, SimPops
Software: NAFLDsym®
Division: Quantitative Systems Pharmacology (QSP)

Join us in this webinar to learn about the technical advances made to the NAFLDsym platform in the latest release: version 2B Beta.

Computational Analysis and Experimental Testing of the Molecular Mode of Action of Gatastatin and Its Derivatives

Computational Analysis and Experimental Testing of the Molecular Mode of Action of Gatastatin and Its Derivatives

Authors: Vottero P, Wang Q, Michalak M, Aminpour M, Tuszynski JA
Publication: Cancer
Keywords: docking, gatastatin, microtubules, molecular dynamics, tubulin
Software: ADMET Predictor®

Given its critical role in cell mitosis, the tubulin chain represents a viable chemotherapeutic target to solve the specificity issues associated with targeting...