Insights of Tris(2-pyridylmethyl)amine as anti-tumor agent for osteosarcoma: experimental and in silico studies

Insights of Tris(2-pyridylmethyl)amine as anti-tumor agent for osteosarcoma: experimental and in silico studies

Authors: Palmeira-Mello MV, Souza JL, Perez AF, Cavalcanti ADS, Kahn SA, Passe-Coutrin N, Guerra IR, Souza AMTDE, Lanznaster M, Cebrián-Torrejón G
Publication: Journal of Molecular Structure
Keywords: admet predictor, in silico, osteosarcoma, pyridylmethyl
Software: ADMET Predictor®

Osteosarcoma (OS) is a malignant bone tumor and its occurrence is associated with high levels of microRNAs (miRNAs) and critical protein involved on intracellular signaling pathways.

The Intestinal Efflux Transporter Inhibition Activity of Xanthones from Mangosteen Pericarp: An In Silico, In Vitro and Ex Vivo Approach

The Intestinal Efflux Transporter Inhibition Activity of Xanthones from Mangosteen Pericarp: An In Silico, In Vitro and Ex Vivo Approach

Authors: Dechwongya P, Limpisood S, Boonnak N, Mangmool S, Takeda-Morishita M, Kulsirirat T, Rukthong P, Sathirakul K
Publication: Molecules
Keywords: bidirectional transport, Caco-2 cells, ex vivo absorptive transport, mangosteen pericarp, MDR1 expression, P-glycoprotein, xanthones
Software: ADMET Predictor®

The capacity of α-mangostin (α-MG) and β-mangostin (β-MG) from mangosteen pericarp on P-glycoprotein (Pgp) in silico, in vitro...

Computational evaluation of endocrine activity of biocidal active substances

Computational evaluation of endocrine activity of biocidal active substances

Authors: Stanojević M, Grobelšek MV, Dolenc MS
Publication: Chemosphere
Keywords: Biocides, Endocrine disruption, in silico methods, molecular docking, Nuclear receptors, QSAR
Software: ADMET Predictor®

Exposure to endocrine disrupting chemicals is an important public health concern although only a few endocrine disruption chemicals have been identified so far.

A Latent Variable Approach to Account for Correlated Inputs in Global Sensitivity

A Latent Variable Approach to Account for Correlated Inputs in Global Sensitivity

Authors: Melillo N, Darwich AS
Publication: Cornell University
Keywords: correlated factors, global sensitivity analysis, latent variable, model-informed drug discovery and development, physiologically based pharmacokinetic models, systems modelling
Software: ADMET Predictor®

In pharmaceutical research and development decision-making related to drug candidate selection, efficacy and safety...

A latent variable approach to account for correlated inputs in global sensitivity analysis with cases from pharmacological systems modelling

A latent variable approach to account for correlated inputs in global sensitivity analysis with cases from pharmacological systems modelling

Authors: Melillo N, Darwich AS
Keywords: correlated factors, global sensitivity analysis, latent variable, model-informed drug discovery and development, physiologically based pharmacokinetic models, systems modelling
Software: ADMET Predictor®

In pharmaceutical research and development decision-making related to drug candidate selection...

BCS Class IV Oral Drugs and Absorption Windows: Regional-Dependent Intestinal Permeability of Furosemide

BCS Class IV Oral Drugs and Absorption Windows: Regional-Dependent Intestinal Permeability of Furosemide

Authors: Markovic M, Zur M, Ragatsky I, Cvijić S, Dahan A
Publication: Pharmaceutics
Keywords: biopharmaceutical classification system, gastrointestinal tract, gastroplus, mechanistic absorption model, pbbm, PBPK modeling, physiologically based biopharmaceutics modeling
Software: GastroPlus®

Biopharmaceutical classification system (BCS) class IV drugs (low-solubility low-permeability) are generally poor drug candidates, yet...

5-Fluorouracil Loaded Biogenic and Albumin Capped Gold Nanoparticles Using Bacterial Enzyme—In Vitro-In Silico Gastroplus® Simulation and Prediction

5-Fluorouracil Loaded Biogenic and Albumin Capped Gold Nanoparticles Using Bacterial Enzyme—In Vitro-In Silico Gastroplus® Simulation and Prediction

Authors: Mahdi WA, Hussain A, Ramzan M
Publication: Processes
Keywords: gastroplus, machine learning, mechanistic absorption model, pbbm, PBPK modeling, physiologically based biopharmaceutics modeling
Software: GastroPlus®

The study investigated in situ biosynthesis of albumin capped 5-fluorouracil (5-FU) loaded gold nanoparticles (NPs) using bacterial extract for enhanced...

Ocular Physiologically Based Pharmacokinetic Modeling for Ointment Formulations

Ocular Physiologically Based Pharmacokinetic Modeling for Ointment Formulations

Authors: Le Merdy M, Spires J, Lukacova V, Tan ML, Babiskin A, Xu X, Zhao L, Bolger MB
Publication: Pharm Res
Keywords: ocular PBPK, opthalmic ointment, PBPK, product development
Software: ADMET Predictor®, GastroPlus®
Division: PBPK

The purpose of this study is to show how the Ocular Compartmental Absorption & Transit (OCAT™) model in GastroPlus® can be used to characterize ocular...

Public Workshop Summary Report on Fiscal Year 2021 Generic Drug Regulatory Science Initiatives: Data Analysis and Model‐Based Bioequivalence

Public Workshop Summary Report on Fiscal Year 2021 Generic Drug Regulatory Science Initiatives: Data Analysis and Model‐Based Bioequivalence

Authors: Lee J, Gong Y, Bhoopathy S, DiLiberti CE, Hooker AC, Rostami‐Hodjegan A, Schmidt S, Suarez-Sharp S, Lukacova V, Fang L, Zhao L
Publication: Clin Pharmacol Ther
Keywords: data analysis, FDA, generic drugs, in vitro, model‐based bioequivalence, regulatory, U.S. Food and Drug Administration (FDA)
Software: GastroPlus®
Division: PBPK

On May 4, 2020, the US Food and Drug Administration (FDA) hosted an online public workshop titled “FY 2020 Generic Drug Regulatory Science...

In vitro investigation of metabolic fate of α-mangostin and gartanin via skin permeation by LC-MS/MS and in silico evaluation of the metabolites by ADMET predictor™

In vitro investigation of metabolic fate of α-mangostin and gartanin via skin permeation by LC-MS/MS and in silico evaluation of the metabolites by ADMET predictor™

Authors: Rukthong P, Sereesongsang N, Kulsirirat T, Boonnak N, Sathirakul K
Publication: BMC Compl Med Therap
Keywords: admet predictor, garcinia mangostana L., Gartaninm, skin metabolism, Skin permeation, α-Mangostin
Software: ADMET Predictor®

Mangosteen, Garciniam angostana L., is a juicy fruit commonly found in Thailand.

Novel substituted N-benzyl(oxotriazinoindole) inhibitors of aldose reductase exploiting ALR2 unoccupied interactive pocket

Novel substituted N-benzyl(oxotriazinoindole) inhibitors of aldose reductase exploiting ALR2 unoccupied interactive pocket

Authors: Hlavac M, Kovacikova L, Prnova MS, Addova G, Hanquet G, Stefek M, Bohac A
Publication: Bioorg Med Chem
Keywords: Aldose reductase (ALR2), Desolvation penalty, Interactive pocket, N-benzyl(oxotriazinoindole) ALR2 inhibitors
Software: ADMET Predictor®

Recently we have developed novel oxotriazinoindole inhibitors (OTIs) of aldose reductase (ALR2), characterized by high efficacy and selectivity.

Managing the challenge of drug-induced liver injury: a roadmap for the development and deployment of preclinical predictive models

Managing the challenge of drug-induced liver injury: a roadmap for the development and deployment of preclinical predictive models

Authors: Weaver RJ, Blomme EA, Chadwick AE, Copple IM, Gerets HHJ, Goldring CE, Guillouzo A, Hewitt PG, Ingelman-Sundberg M, Jensen K, Juhila S, Klingmüller U, Labbe G, Liguori MJ, Lovatt CA, Morgan P, Naisbitt DJ, Pieters RHH, Snoeys J, van de Water B, Williams DP, Park BK
Publication: Nat Rev Drug Discov
Keywords: adverse effects, drug discovery, preclinical research
Software: ADMET Predictor®

Drug-induced liver injury (DILI) is a patient-specific, temporal, multifactorial pathophysiological process that cannot yet be recapitulated in a single in vitro model.

Solubility and Stability Enhanced Oral Formulations for the Anti-Infective Corallopyronin A

Solubility and Stability Enhanced Oral Formulations for the Anti-Infective Corallopyronin A

Authors: Krome AK, Becker T, Kehraus S, Schiefer A, Steinebach C, Aden T, Frohberger SJ, Lopez Marmol A, Kapote D, Jansen R, Chaverra-Munoz L, Hubner MP, Pfarr K, Hesterkamp T, Stadler M, Gutschow M, Konig GM, Hoerauf A, Wagner KG
Publication: Pharmaceutics
Keywords: enabled formulations, gastroplus, mechanistic absorption model, pbbm, PBPK modeling, physiologically based biopharmaceutics, pkplus
Software: GastroPlus®

Novel-antibiotics are urgently needed to combat an increase in morbidity and mortality due to resistant bacteria.

Structure-activity relationship, molecular docking, and molecular dynamic studies of diterpenes from marine natural products with anti-HIV activity

Structure-activity relationship, molecular docking, and molecular dynamic studies of diterpenes from marine natural products with anti-HIV activity

Authors: vonRanke NL, Ribeiro MMJ, Miceli LA, de Souza NP, Abrahim-Vieira BA, Castro HC, Teixeira VL, Rodrigues CR, Souza AMT
Publication: J Biomol Struct Dyn
Keywords: Diterpenes, HIV-1, marine natural products, molecular docking, molecular dynamics, QSAR
Software: ADMET Predictor®

HIV-1 infection is a global epidemic whose treatment is limited majorly by viral resistance and adverse effects.