Computational Predictions of Glass-Forming Ability and Crystallization Tendency of Drug Molecules

Computational Predictions of Glass-Forming Ability and Crystallization Tendency of Drug Molecules

Authors: Alhalaweh A, Alzghoul A, Kaialy W, Mahlin D, Bergstrom CAS
Publication: Mol Pharm
Keywords: bonding, chemistry, computer simulation, crystallization, hydrogen, molecular weight, pharmaceutical methods, pharmaceutical preparations, solubility
Software: ADMET Predictor®

Amorphization is an attractive formulation technique for drugs suffering from poor aqueous solubility as a result of their high lattice energy.

RNA-seq reveals aurora kinase-driven mTOR pathway activation in patients with sarcomatoid metastatic renal cell carcinoma

RNA-seq reveals aurora kinase-driven mTOR pathway activation in patients with sarcomatoid metastatic renal cell carcinoma

Authors: Pal SK, He M, Tong T, Wu H, Liu X, Lau C, Wang JH, Warden C, Wu X, Signoretti S, Choueiri TK, Karam JA, Jones JO
Publication: Mol Cancer Res
Keywords: metastatic, renal cell carcinoma, RNA sequencing, sarcomatoid

Sarcomatoid metastatic renal cell carcinoma (mRCC) is associated with a poor prognosis, and the biology of the disease has been inadequately characterized.

Physiologically Based Absorption Modelling to Predict the Impact of Drug Properties on Pharmacokinetics of Bitopertin

Physiologically Based Absorption Modelling to Predict the Impact of Drug Properties on Pharmacokinetics of Bitopertin

Authors: Parrott N, Hainzl D, Scheubel E, Krimmer S, Boetsch C, Guerini E, Martin-Facklam M
Publication: AAPS J
Keywords: animals, antipsychotic agents, biological availability, biological models, computer simulation, humans, intestinal absorption, oral administration, Physiologically based pharmacokinetic (PBPK) modeling, piperazines, solubility, Sulfones
Software: GastroPlus®

Bitopertin (RG1678) is a glycine reuptake inhibitor in phase 3 trials for treatment of schizophrenia. Its clinical oral pharmacokinetics is sensitive to changes in drug substance particle size and dosage form.

Discovery of furan-2-carbohydrazides as orally active glucagon receptor antagonists

Discovery of furan-2-carbohydrazides as orally active glucagon receptor antagonists

Authors: Hasegawa K, Niidome K, Migihashi C, Murata M, Negoro T, Matsumoto T, Kato K, Fujii A
Publication: Bioorg Med Chem Lett.
Keywords: ADME/Tox properties, furan-2-carbohydrazide, glucagon, glucagon receptor antagonist, hyperglucagonemia, Type 2 diabetes
Software: ADMET Predictor®

Furan-2-carbohydrazides were found as orally active glucagon receptor antagonists. Starting from the hit compound 5, we successfully determined the structure activity relationships of a series...

In Silico Prediction of Major Drug Clearance Pathways by Support Vector Machines with Feature-Selected Descriptors

In Silico Prediction of Major Drug Clearance Pathways by Support Vector Machines with Feature-Selected Descriptors

Authors: Toshimoto K, Wakayama N, Kusama M, Maeda K, Sugiyama Y, Akiyama Y
Publication: Drug Metab Dispos
Keywords: computer simulation, in silico, pharmacokinetics, support vector machine
Software: ADMET Predictor®

We have previously established an in silico classification method ("CPathPred") to predict the major clearance pathways of drugs based on an empirical decision with only four physicochemical...

Dissolution testing combined with computer simulation technology to evaluate the bioequivalence of domestic amoxicillin capsule

Dissolution testing combined with computer simulation technology to evaluate the bioequivalence of domestic amoxicillin capsule

Authors: Pan RX, Gao Y, Chen WL, Li YL, Hu CQ
Publication: Yao Xue Xue Bao
Keywords: Amoxicillin, computer simulation, equivalency, gastrointestinal tract (GIT), humans, pharmacokinetics, solubility, therapeutic
Software: GastroPlus®

Re-evaluation of bioequivalence of generic drugs is one of the key research focus currently. As a means to ensure consistency of the therapeutic effectiveness of drug products, clinical bioequivalence...

Intestinal transport of TRH analogs through PepT1: the role of in silico and in vitro modeling

Intestinal transport of TRH analogs through PepT1: the role of in silico and in vitro modeling

Authors: Bagul P, Khomane KS, Kesharwani SS, Pragyan P, Nandekar PP, Meena CL, Bansal AK, Jain R, Tikoo K, Sangamwar AT
Publication: J Mol Recognit
Keywords: Caco-2 cells, computer simulation, molecular docking simulation, permeability, thyrotropin releasing hormone (TRH)
Software: GastroPlus®

The present study involves molecular docking, molecular dynamics (MD) simulation studies, and Caco-2 cell monolayer permeability assay to investigate the effect of structural modifications on...

Enhanced Solubility and Oral Bioavailability of y-Tocotrienol Using a Self-Emulsifying Drug Delivery System (SEDDS)

Enhanced Solubility and Oral Bioavailability of y-Tocotrienol Using a Self-Emulsifying Drug Delivery System (SEDDS)

Authors: Alqahtani S, Alayoubi A, Nazzal S, Sylvester PW, Kaddoumi A
Publication: Lipids
Keywords: animals, antineoplastic agents, area under curve, biological availability, Caco-2 cells, chromans, drug delivery systems, emulsifying agents, humans, lipolysis, pharmacokinetics, rats, solubility, vitamin E
Software: GastroPlus®

The aim of this study was to evaluate the in vitro and in vivo performance of γ-tocotrienol (γ-T3) incorporated in a self-emulsifying drugdelivery system (SEDDS)...