Evaluation of the anticancer potential of CD44 targeted vincristine nanoformulation in prostate cancer xenograft model: a multi-dynamic approach for advanced pharmacokinetic evaluation

Evaluation of the anticancer potential of CD44 targeted vincristine nanoformulation in prostate cancer xenograft model: a multi-dynamic approach for advanced pharmacokinetic evaluation

Authors: Naseer F, Kousar K, Abduh MS, Anjum S, Ahmad T
Publication: Cancer Nanotechnology
Keywords: admet predictor, anticancer, machine learning PBPK QST(P) marriage, pharmacokinetic evaluation, vincristine
Software: ADMET Predictor®

The in vivo anticancer potential of vincristine (VC) loaded, thiolated chitosan-based nanoformulation (NFs) with an outer hyaluronic acid (VC-loaded in TCs-HA) coating was studied in prostate cancer (PC) xenograft in the immunosuppressed rat model induced by PC3 cell lines.

The application of AI-driven Drug Discovery technology for molecular optimization of nuclear receptor ligands

The application of AI-driven Drug Discovery technology for molecular optimization of nuclear receptor ligands

Authors: Bachorz RA
Conference: Ninth Joint Sheffield Conference on Chemoinformatics
Keywords: admet predictor, AIDD, de novo drug design, molecular optimization, pharmacokinetic (PK) properties
Software: ADMET Predictor®
Division: Simulations Plus

Nuclear receptors (NRs) are a superfamily of transcription factors whose activity is regulated upon the binding of a specific ligand.

Predictive Potential of Acido-Basic Properties, Solubility and Food on Bioequivalence Study Outcome: Analysis of 128 Studies

Predictive Potential of Acido-Basic Properties, Solubility and Food on Bioequivalence Study Outcome: Analysis of 128 Studies

Authors: Krajcar D, Jereb R, Legen I, Opara J, Grabnar I
Publication: Drugs in R&D
Keywords: admet predictor, gastroplus, machine learning, Peff, pKa, property prediction
Software: GastroPlus®

Risk assessment related to bioequivalence study outcome is critical for effective planning from the early stage of drug product development.

Modeling time‐delayed concentration‐QT effects with ACT ‐1014‐6470, a novel oral complement factor 5a receptor 1 (C5a 1 receptor) antagonist

Modeling time‐delayed concentration‐QT effects with ACT ‐1014‐6470, a novel oral complement factor 5a receptor 1 (C5a 1 receptor) antagonist

Authors: Anliker-Ort M, Hsin CH, Krause A, Pfister M, van den Anker J, Dingemanse J, Kaufmann P
Publication: Pharmacology Research & Perspectives
Keywords: A2a receptor antagonist, cardiac safety, complement system, concentration-QTc modelling

The novel oral complement factor 5a receptor 1 antagonist ACT- 1014- 6470 was well tolerated in single- and multiple- ascending dose studies, including 24 h Holter electro-cardiogram (ECG) recordings evaluating its cardiodynamics based on data from singledoses of 30– 200 mg and twice- daily (b.i.d.) dosing of 30– 120 mg for 4.5 days.

Gastroplus and HSPiP Oriented Predictive Parameters as the Basis of Valproic Acid Loaded Mucoadhesive Cationic Nanoemulsion Gel for Improved Nose-To-Brain Delivery to Control Convulsion in Human

Gastroplus and HSPiP Oriented Predictive Parameters as the Basis of Valproic Acid Loaded Mucoadhesive Cationic Nanoemulsion Gel for Improved Nose-To-Brain Delivery to Control Convulsion in Human

Authors: Hussain A, Altamimi MA, Mirza MA, Ramzan M, Khuroo T
Publication: Preprints.org
Keywords: cationic nanoemulsion, CLSM study, GastroPlus based prediction, gels, in vitro– ex vivo permeation profile, valproic acid
Software: GastroPlus®

Oral and parenteral delivery of first-line anticonvulsant Valproic cid (VA) are associated with serious adverse effects, high hepatic metabolism, high clearance, and low bioavailability in brain.

The Combination of a Human Biomimetic Liver Microphysiology System with BIOLOGXsym, a Quantitative Systems Toxicology (QST) Modeling Platform for Macromolecules, Provides Mechanistic Understanding of Tocilizumab- and GGF2-Induced Liver Injury

The Combination of a Human Biomimetic Liver Microphysiology System with BIOLOGXsym, a Quantitative Systems Toxicology (QST) Modeling Platform for Macromolecules, Provides Mechanistic Understanding of Tocilizumab- and GGF2-Induced Liver Injury

Authors: Beaudoin J, Clemens L, Miedel MT, Gough A, Zaidi F, Ramamoorthy P, Wong KE, Sarangarajan R, Battista C, Shoda LKM, Siler SQ, Taylor DL, Howell BA, Vernetti L, Yang K
Publication: International Journal of Molecular Sciences
Keywords: hepatoxicity, human liver microphysiology system, macromolecule, Quantitative Systems Toxicology (QST)
Software: BIOLOGXsym
Division: DILIsym Services

Biologics address a range of unmet clinical needs, but the occurrence of biologics-induced
liver injury remains a major challenge. Development of cimaglermin alfa (GGF2) was terminated...

Physiologically-Based Pharmacokinetic Modelling of Rivoceranib Parent and Metabolite to Project DDI Risk and Support Regulatory Decision-Making

Physiologically-Based Pharmacokinetic Modelling of Rivoceranib Parent and Metabolite to Project DDI Risk and Support Regulatory Decision-Making

Authors: Novakovic J, Fraczkiewicz G, Jang SH, Heckman J, Strickland B, Zhou M, Djebli N
Conference: DDI
Keywords: anticancer drugs, CYP3A4, DDI risk, gastroplus pbpk modeling, rivoceranib
Software: GastroPlus®
Division: Simulations Plus

The PBPK model for rivoceranib, an anticancer drug acting as a tyrosine kinase inhibitor (TKI) that selectively targets vascular...

Development of a 2D-QSAR Model for Tissue-to-Plasma Partition Coefficient Value with High Accuracy Using Machine Learning Method, Minimum Required Experimental Values, and Physicochemical Descriptors

Development of a 2D-QSAR Model for Tissue-to-Plasma Partition Coefficient Value with High Accuracy Using Machine Learning Method, Minimum Required Experimental Values, and Physicochemical Descriptors

Authors: Handa K, Sakamoto S, Kageyama M, Iijima T
Publication: Eur J Drug Metab Pharmacokinet
Keywords: admet predictor, atomic descriptors, machine learning, machine learning PBPK QST(P) marriage, molecular descriptors, PBPK modeling, QSAR
Software: ADMET Predictor®

The demand for physiologically based pharmacokinetic (PBPK) model is increasing currently.

Mechanistic evaluation of the inhibitory effect of four SGLT-2 inhibitors on SGLT 1 and SGLT 2 using physiologically based pharmacokinetic (PBPK) modeling approaches

Mechanistic evaluation of the inhibitory effect of four SGLT-2 inhibitors on SGLT 1 and SGLT 2 using physiologically based pharmacokinetic (PBPK) modeling approaches

Authors: Zhang Y, Xie P, Li Y, Chen Z, Shi A
Publication: Front Pharmacol
Keywords: Chinese, ddI, diabetes, disease state, dose optimization, dose selection, gastroplus, inhibition, kidney, PBPK modeling, physiologically based pharmacokinetics, transporters
Software: GastroPlus®

Sodium-glucose co-transporter type 2 (SGLT 2, gliflozins) inhibitors are potent orally active drugs approved for managing type 2 diabetes.

Using AI-driven Drug Design to Shorten Your Drug Development Process

Using AI-driven Drug Design to Shorten Your Drug Development Process

Authors: Jones J, Lawless M, Jamois E
Keywords: ADMET, AI-Driven Drug Design, AIDD, Artificial Intelligence-driven Drug Discovery (AIDD), early drug discovery, PK property prediction
Software: ADMET Predictor®
Division: Simulations Plus

In this webinar, Dr. Jeremy Jones, Principal Scientist, will discuss how artificial intelligence (AI) can be used in the drug discovery and development process to identify viable candidate molecules and shorten time to market.

Prediction of CYP-Mediated Drug Interaction Using Physiologically Based Pharmacokinetic Modeling: A Case Study of Salbutamol and Fluvoxamine

Prediction of CYP-Mediated Drug Interaction Using Physiologically Based Pharmacokinetic Modeling: A Case Study of Salbutamol and Fluvoxamine

Authors: Marques L, Vale N
Publication: Pharmaceutics
Keywords: CYP-mediated metabolism, drug-drug interactions (DDIs), machine learning PBPK QST(P) marriage, PBPK modeling, pharmacokinetic modeling
Software: ADMET Predictor®

Drug–drug interactions (DDIs) represent a significant concern in healthcare, particularly for patients undergoing polytherapy.

Simulation of drug-drug interactions between breast cancer chemotherapeutic agents and antiemetic drugs

Simulation of drug-drug interactions between breast cancer chemotherapeutic agents and antiemetic drugs

Authors: Deb S, Hopefl R
Publication: Daru Jour Pharma Sci
Keywords: CYP inhibition, CYP3A4, ddI, drug–drug interaction, gastroplus, machine learning PBPK QST(P) marriage, PBPK modeling, physiologically based pharmacokinetics
Software: GastroPlus®

Chemotherapy-induced nausea and vomiting are commonly experienced side effects in breast cancer (BCa) patients.

Development of Biopredictive Dissolution Method for Extended-Release Desvenlafaxine Tablets

Development of Biopredictive Dissolution Method for Extended-Release Desvenlafaxine Tablets

Authors: Carapeto GV, Duque MD, Issa MG, Ferraz HG
Publication: Pharmaceutics
Keywords: biorelevant dissolution, controlled release, gastroplus, ivivr, pbbm, PBPK modeling, physiologically based biopharmaceutics
Software: GastroPlus®

This study aimed to develop a biopredictive dissolution method for desvenlafaxine ER tablets using design of experiments (DoE)...

Estimated Dermal Penetration of Tetrachlorvinphos (TCVP) in Humans Based on In Silico Modeling and In Vitro and In Vivo Data

Estimated Dermal Penetration of Tetrachlorvinphos (TCVP) in Humans Based on In Silico Modeling and In Vitro and In Vivo Data

Authors: Reifenrath W, Ross J, Maas W, Conti J, H. driver J, Bartels M
Publication: J Tox Env Health
Keywords: admet predictor, chemicals, dermal absorption, dermal penetration, gastroplus, human skin, in silico modeling, next generation risk assessment, ngra, pbk, PBPK modeling, physiologically based pharmacokinetics, tcat, Tetrachlorvinphos (TCVP), topical administration
Software: GastroPlus®

Tetrachlorvinphos (TCVP) is the pesticidal active ingredient in some collars for dogs and cats.