pH-mediated drug-drug interactions (DDI) is a prevalent DDI in drug development, especially for weak base compounds with highly pH-dependent solubility.
HSPiP, Computational, and Thermodynamic Model–Based Optimized Solvents for Subcutaneous Delivery of Tolterodine Tartrate and GastroPlus-Based In Vivo Prediction in Humans: Part I
Tolterodine tartrate (TOTA) is associated with adverse effect, high hepatic access, varied bioavailability, slight aqueous solubility, and short half-life after oral delivery.
Evaluation of the Dissolution Behavior of the Lysosomotropic Drug Amlodipine using Physiologically Based Biopharmaceutics Modeling (PBBM)
Amlodipine (AML) is a weak base drug (pKa 9.1, lop=2.96) belonging to class I of the BCS and therefore a candidate for biowaiver.
From Pipeline to Plant Protection Products: Using New Approach Methodologies (NAMs) in Agrochemical Safety Assessment
The human population will be approximately 9.7 billion by 2050, and food security has been identified as one of the key issues facing the global population.
QSP and Oncology: How QSP Modeling Can Accelerate Therapy Development for Solid Tumors
A major obstacle in drug development is the combinatorial complexity of available oncology therapies under development for solid tumors.
Can in vitro/in silico tools improve colonic concentration estimations for oral extended-release formulations? A case study with upadacitinib
Upadacitinib, classified as a highly soluble drug, is commercially marketed as RINVOQ®, a modified-release formulation incorporating hydroxypropyl methylcellulose as a matrix system to target extended release throughout the gastrointestinal (GI) tract.
Prediction of physicochemical and pharmacokinetic properties of botanical constituents by computational models
Botanicals contain complex mixtures of chemicals most of which lack pharmacokinetic data in humans.
Effect of Food Composition on the PK of Isoniazid Quantitatively Explained Using Physiologically Based Biopharmaceutics Modeling
This work shows the utilization of a physiologically based biopharmaceutics model (PBBM) to mechanistically explain the impact of diverse food types on the pharmacokinetics (PK) of isoniazid (INH) and acetyl-isoniazid (Ac-INH).
Evaluation of the Dissolution Behavior of Etodolac Tablers Using Physiologically Based Biopharmaceutics Modeling (PBBM) Approach
Etodolac is a non-steroidal, anti-inflammatory, acidic molecule (pKa 4.65) with pH-dependent solubility and classified as a BCS class II drug [1].
Development of Mechanistic In Vitro-In Vivo Extrapolation to Support Bioequivalence Assessment of Long-Acting Injectables
Long-acting injectable (LAI) formulations provide sustained drug release over an extended period ranging from weeks to several months to improve efficacy, safety, and compliance.
DDIs: How to Use Your Predictions to Support Regulatory Submission
Identifying potential drug-drug interactions (DDIs) is critical to your program's success.
InnoGI Technologies and Simulations Plus Combine Forces to Offer Next-Level Modeling Solutions for the Prediction of Oral Drug Performance
InnoGI Technologies (formerly The TIM Company) is pleased to announce an exciting, market-driven collaboration with Simulations Plus to combine its TIM Technology, part of the InnoGI SurroGUT™ platform, with the GastroPlus® and ADMET Predictor® modelling software offered by Simulations Plus.
April 2024 News/Events
How to Use Your Predictions to Support Regulatory Submission
Women in Science: Camila de Almeida, Director of Clinical Pharmacology
Dr. Camila de Almeida, Director of Clinical Pharmacology at Simulations Plus, shares her proudest accomplishments, career trajectory, and words of advice for future women in science.
Targeting Complement to Reduce Disease Activity: Quantitative Systems Pharmacology (QSP) to Enhance Efficient Drug Development: Part One
Deficiency or dysfunction in regulatory factors that control the complement cascade critically contribute to several rare diseases...
Physiologically Based Biopharmaceutics Modeling (PBBM): Best Practices for Drug Product Quality, Regulatory and Industry Perspectives: 2023 Workshop Summary Report
Physiologically based biopharmaceutics modeling (PBBM) is used to elevate drug product quality by providing a more accurate and holistic understanding of how drugs interact with the human body.
Development and application of the physiologically-based toxicokinetic (PBTK) model for ochratoxin A (OTA) in rats and humans
Ochratoxin A (OTA) is a common fungal toxin frequently detected in food and human plasma samples.
Exploring Lead-Like Molecules of Traditional Chinese Medicine for Treatment Quest against Aliarcobacter butzleri: In Silico Toxicity Assessment, Dynamics Simulation, and Pharmacokinetic Profiling
Aliarcobacter butzleri is a Gram-negative, curved or spiral-shaped, microaerophilic bacterium and causes human infections, specifically diarrhea, fever, and sepsis.
Validation of a Caco-2 microfluidic Chip model for predicting intestinal absorption of BCS Class I-IV drugs
Oral delivery is considered the most patient preferred route of drug administration, however, the drug must be sufficiently soluble and permeable to successfully formulate an oral formulation.
Predictions of tissue concentrations of myclobutanil, oxyfluorfen, and pronamide in rat and human after oral exposures via GastroPlusTM physiologically based pharmacokinetic modelling
Heritage agrochemicals like myclobutanil, oxyfluorfen, and pronamide, are extensively used in agriculture, with well-established studies on their animal toxicity.