Scrutinizing the interactions between bisphenol analogues and plasma proteins: Insights from biomimetic liquid chromatography, molecular docking simulations and in silico predictions

Scrutinizing the interactions between bisphenol analogues and plasma proteins: Insights from biomimetic liquid chromatography, molecular docking simulations and in silico predictions

Authors: Grumetto L, Barbato F, Russo G
Publication: Environ Toxicol Pharmacol
Keywords: alpha-acid glycoprotein, endocrine disruptors, environmental pollutants, human serum albumin, liquid chromatograph, molecular docking
Software: ADMET Predictor®

The interactions between human serum albumin (HSA) and α1- acid glycoprotein (AGP), the main plasma proteins binding drugs/xenobiotics, and some endocrine disrupting chemicals (EDCs)...

TCM-ADMEpred: A novel strategy for poly-pharmacokinetics prediction of traditional Chinese medicine based on single constituent pharmacokinetics, structural similarity, and mathematical modeling

TCM-ADMEpred: A novel strategy for poly-pharmacokinetics prediction of traditional Chinese medicine based on single constituent pharmacokinetics, structural similarity, and mathematical modeling

Authors: Wang P, Li K, Tao Y, Li D, Zhang Y, Xu H, Yang H
Publication: J Ethnopharmacol
Keywords: in silico pharmacokinetic prediction, TCM, UPLC-ESI-MS/MSS structural similarity
Software: MedChem Studio™

Yuanhu Zhitong prescription (YZP) is a commonly used and relatively simple clinical herb preparation recorded in the China Pharmacopoeia.

Assessment of Biopharmaceutical Performance of Supersaturating Formulations of Carbamazepine in Rats Using Physiologically Based Pharmacokinetic Modeling

Assessment of Biopharmaceutical Performance of Supersaturating Formulations of Carbamazepine in Rats Using Physiologically Based Pharmacokinetic Modeling

Authors: Thakore SD, Thakur PS, Shete G, Gangwal RP, Narang AS, Sangamwar AT, Bansal AK
Publication: AAPS PharmSciTech
Keywords: ACAT, deconvolution, enabled formulation, mechanistic absorption model, PBPK modeling
Software: ADMET Predictor®, GastroPlus®

There is an overgrowing emphasis on supersaturating drug delivery systems (SDDS) with increase in number of poorly water-soluble compounds.

Design, synthesis and pharmacological evaluation of a novel mTOR-targeted anti-EV71 agent

Design, synthesis and pharmacological evaluation of a novel mTOR-targeted anti-EV71 agent

Authors: Hao T, Li Y, Fan S, Li W, Wang S, Li S, Cao R, Zhong W
Publication: Eur J Med Chem
Keywords: Anti-EV71 inhibitor, mTOR, pharmacology
Software: ADMET Predictor®

Due to the limitations of existing anti-EV71 targets, we have been eager to discover a new anti-EV71 agent based on mTOR (the mammalian target of rapamycin), which is an important target for finding antiviral agents...

hERG Liability Classification Models Using Machine Learning Techniques

hERG Liability Classification Models Using Machine Learning Techniques

Authors: Kumar KLS, Praba SK, Kristam R
Publication: Computational Toxicology
Keywords: anti-target, drug discovery, hERG, QSAR and screening, QT interval prolongation
Software: ADMET Predictor®

Known for its critical role in cardiac action potential repolarization, the voltage-dependent hERG K+ channel is one of the most prominent anti-targets determining cardio-toxicity of drugs.

An Efficient Strategy for the Glycosylation of Total Bufadienolides in Venenum Bufonis

An Efficient Strategy for the Glycosylation of Total Bufadienolides in Venenum Bufonis

Authors: Fu ZH, Wen C, Ye QM, Huang W, Liu X, Jiang R
Publication: ACS Omega
Keywords: glycosylation, Traditional Chinese Medicine
Software: ADMET Predictor®

Venenum Bufonis (VB), also called ChanSu or toad venom, is an important Traditional Chinese Medicine derived from the parotid gland secretion of giant toads (Bufo bufo gargarizans or Bufo melanostictus).

Reduced T-cell Numbers and Elevated Levels of Immunomodulatory Cytokines in Metastatic Prostate Cancer Patients De Novo Resistant to Abiraterone and/or Enzalutamide Therapy

Reduced T-cell Numbers and Elevated Levels of Immunomodulatory Cytokines in Metastatic Prostate Cancer Patients De Novo Resistant to Abiraterone and/or Enzalutamide Therapy

Authors: Pal SK, Moreira D, Wong H, White SW, Duttagupta P, Lucia M, Jones J, Hsu J, Kortylewski M
Publication: Int J Mol Sciences
Keywords: abiraterone, ADT, castration-resistant prostate cancer, CRPC, cytokines, enzalutamide

Currently, there are two Food and Drug Administration (FDA)-approved drugs for androgen deprivation therapy (ADT) of metastatic castration-resistant prostate cancer...

Improved predictions of time-dependent drug-drug interactions by determination of cytosolic drug concentrations

Improved predictions of time-dependent drug-drug interactions by determination of cytosolic drug concentrations

Authors: Filppula AM, Parvizi R, Mateus A, Baranczewski P, Artursson P
Publication: Sci Rep
Keywords: cytochrome P450 (CYP), cytosolic bioavailability, cytosolic drug concentrations, drug-drug interactions (DDIs)
Software: ADMET Predictor®

The clinical impact of drug-drug interactions based on time-dependent inhibition of cytochrome P450 (CYP) 3A4 has often been overpredicted, likely due to use of improper inhibitor concentration estimates at the enzyme.

NAFLDsym v2A Release Webinar

NAFLDsym v2A Release Webinar

Authors: Siler SQ
Keywords: drug development, efficacy, fibrosis, inflammation, lipotoxicity, Non-alcoholic fatty liver disease (NAFLD), nonalcoholic steatohepatitis (NASH), pathophysiology, QSP (quantitative systems pharmacology) modeling program, steatosis
Software: NAFLDsym®
Division: Quantitative Systems Pharmacology (QSP)

NAFLDsym v2A includes mechanistic representation of fibrosis, steatosis, lipotoxicity, and inflammation. Over 1000 simulated patients with variability in their underlying pathophysiology, represent a spectrum of...