Physiologically-based pharmacokinetics modeling to investigate formulation factors influencing the generic substitution of dabigatran etexilate

Physiologically-based pharmacokinetics modeling to investigate formulation factors influencing the generic substitution of dabigatran etexilate

Authors: Farhan N, Cristofoletti R, Basu S, Kim S, Lingineni K, Jiang S, brown JD, Fang L, Lesko LJ, Schmidt S
Publication: CPT Pharmacometrics Syst Pharmacol
Keywords: anti-coagulants, DABE, DOAC, PBPK model, pharmacokinetics (PK)
Software: ADMET Predictor®

The exposure-response relationship of direct acting oral anti-coagulants (DOACs) for bleeding risk is steep relative to ischemic stroke reduction.

Synthesis, anticancer activity and molecular docking studies of N-deacetylthiocolchicine and 4-iodo-N-deacetylthiocolchicine derivatives

Synthesis, anticancer activity and molecular docking studies of N-deacetylthiocolchicine and 4-iodo-N-deacetylthiocolchicine derivatives

Authors: Klejborowska G, Urbaniak A, Maj E, Wietrzyk J, Moshari M, Preto J, Tuszynski JA, Chambers TC, Huczynski A
Publication: Bioorg Med Chem
Keywords: Antimitotic agent, antiproliferative activity, Colchicine binding site inhibitor, Thiocolchicine
Software: ADMET Predictor®

Colchicine is a plant alkaloid with a broad spectrum of biological and pharmacological properties.

Exploring the Active Components of Simotang Oral Liquid and Their Potential Mechanism of Action on Gastrointestinal Disorders by Integrating Ultrahigh-Pressure Liquid Chromatography Coupled with Linear Ion Trap-Orbitrap Analysis and Network Pharmacology

Exploring the Active Components of Simotang Oral Liquid and Their Potential Mechanism of Action on Gastrointestinal Disorders by Integrating Ultrahigh-Pressure Liquid Chromatography Coupled with Linear Ion Trap-Orbitrap Analysis and Network Pharmacology

Authors: Luo Z, Yu G, Han X, Liu Y, Wang G, Yang H, Sun W
Publication: ACS Omega
Keywords: gastrointestinal, Liquid chromatography, pharmacology, Simotang oral liquid (SMT)
Software: ADMET Predictor®

Simotang oral liquid (SMT), a well-known traditional Chinese medicine formula composed of four medicinal and edible plants, has been extensively used for treating gastrointestinal disorders (GIDs) since ancient times.

Population Pharmacokinetic Analysis of BMS-986166, a Novel Selective Sphingosine-1-Phosphate-1 Receptor Modulator, and Exposure-Response Assessment of Lymphocyte Counts and Heart Rate in Healthy Participants

Population Pharmacokinetic Analysis of BMS-986166, a Novel Selective Sphingosine-1-Phosphate-1 Receptor Modulator, and Exposure-Response Assessment of Lymphocyte Counts and Heart Rate in Healthy Participants

Authors: Bihorel S, Singhal S, Shevell D, Sun H, Xie J, Basdeo S, Liu A, Dutta S, Ludwig EA, Huang H, Lin KJ, Fura A, Throup J, Girgis IG
Publication: Clin Pharmacol Drug Dev
Keywords: BMS-986166, heart rate, nALC, nDDHR, phosphorylated metabolite BMS-986166-P, S1P1R
Division: Clinical Pharmacology and Pharmacometrics (CPP)

Sphingosine-1-phosphate (S1P) binding to the S1P-1 receptor (S1P1R) controls the egress of...

Potential modulating effect of the Ascaris suum nicotinic acetylcholine receptor (nAChR) by compounds GSK575594A, diazepam and flumazenil discovered by structure-based virtual screening approach

Potential modulating effect of the Ascaris suum nicotinic acetylcholine receptor (nAChR) by compounds GSK575594A, diazepam and flumazenil discovered by structure-based virtual screening approach

Authors: Stevanovic S, Marjanović DS, Trailović SM, Zdravković N, Perdih A, Nikolica K
Publication: Mol Biochem Parasitology
Keywords: Antihelmintic compounds, Ascaris suum, Contraction assays, GSK575594A, Homology modelling, Ligand-based pharmacophore modelling, molecular docking, Parasite nAChR, virtual screening
Software: ADMET Predictor®

Parasitic infections are a widespread health problem and research of novel anthelmintic compounds is of the utmost importance.

Synthesis, physicochemical characterization, and TD–DFT calculations of monothiocarbohydrazone derivatives

Synthesis, physicochemical characterization, and TD–DFT calculations of monothiocarbohydrazone derivatives

Authors: Mrđan GS, Vastag GG, Škorić DĐ, Radanović MM, Verbić TŽ, Milčić MK, Stojiljković IN, Marković OS, Matijević BM
Publication: Struct Chem
Keywords: Acidity constants, LFER, LSER, Monothiocarbohydrazones, TD-DFT, x-ray
Software: ADMET Predictor®

Derivatives of thiocarbohydrazone studied so far have shown great biological activity such as antioxidant, antimicrobial, and anticancer.

4,5,6,7-Tetrabromo-2,3-dihydro-1,1,3-trimethyl-3-(2,3,4,5-tetrabromophenyl)-1H-indene (OBTMPI): Levels in humans and in silico toxicological profiles

4,5,6,7-Tetrabromo-2,3-dihydro-1,1,3-trimethyl-3-(2,3,4,5-tetrabromophenyl)-1H-indene (OBTMPI): Levels in humans and in silico toxicological profiles

Authors: Das D, Kulkarni S, Barton-Maclaren T, Zhu J
Publication: Environmental Pollution
Keywords: Concentrations, Endocrine disruption, Human blood, in silico, OBTMPI, prediction
Software: ADMET Predictor®

Limited human exposure and toxicity data are currently available for 4,5,6,7-Tetrabromo-2,3-dihydro-1,1,3-trimethyl-3-(2,3,4,5-tetrabromophenyl)...

In vitro – in vivo – in silico approach in the development of inhaled drug products: nanocrystal-based formulations with budesonide as a model drug

In vitro – in vivo – in silico approach in the development of inhaled drug products: nanocrystal-based formulations with budesonide as a model drug

Authors: Shi C, Ignjatovic J, Liu T, Han M, Cun D, Duriš J, Yang M, Cvijić S
Publication: Asian J Pharm Sci
Keywords: biopharmaceutics, gastroplus, orally inhaled drug products, pbbm, PBPK modeling, pcat, physiologically based pharmacokinetics, pulmonary delivery
Software: GastroPlus®

This study aims to understand the absorption patterns of three different kinds of inhaled formulations via in silico modeling using budesonide...

Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions

Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions

Authors: Isik M, Rustenburg AS, Rizzi A, Gunner MR, Mobley DL, Chodera JD
Publication: J Comput Aided Mol Des
Keywords: admet predictor, PK sampling, pKa prediction, Statistical Assessment of Modeling of Proteins and Ligands (SAMPL)
Software: ADMET Predictor®

The prediction of acid dissociation constants (pKa) is a prerequisite for predicting many other properties of a small molecule, such as its...

Synthesis of novel ketene dithioacetals via one pot reaction: Molecular modelling in-silico Admet studies and antimicrobial activity

Synthesis of novel ketene dithioacetals via one pot reaction: Molecular modelling in-silico Admet studies and antimicrobial activity

Authors: Pasha MA, Mondal S, Panigrahi N
Publication: Current Chem Lett
Keywords: ADMET predictions, antimicrobial, Ketene dithioacetals, LiOH.H20, Med chem Designer, molecular docking
Software: ADMET Predictor®

A simple and efficient method for the synthesis of fifteen novel ketene dithioacetals (2-(6-amino5-cyano-4-aryl-4H-1,3-dithiin-2-ylidene) malononitrile) via a one-pot three-component reaction of activated methylene...

Understanding Mechanisms of Food Effect and Developing Reliable PBPK Models Using a Middle-out Approach

Understanding Mechanisms of Food Effect and Developing Reliable PBPK Models Using a Middle-out Approach

Authors: Pepin XJ, Huckle JE, Alluri RV, Basu S, Dodd S, Parrott N, Emami Riedmaier A
Publication: AAPS J
Keywords: biopharmaceutics, food effect, gastroplus, mechanistic absorption model, pbbm, PBPK modeling, physiologically based pharmacokinetics
Software: GastroPlus®

Over the last 10 years, 40% of approved oral drugs exhibited a significant effect of food on their pharmacokinetics (PK)...