Profiling the antidepressant properties of phenyl piperidine derivatives as inhibitors of serotonin transporter (SERT) via cheminformatics modeling, molecular docking and ADMET predictions

Profiling the antidepressant properties of phenyl piperidine derivatives as inhibitors of serotonin transporter (SERT) via cheminformatics modeling, molecular docking and ADMET predictions

Authors: Olasupo SB, Uzairu A, Shallangwa GA, Uba S
Publication: Sci African
Keywords: cheminformatics, descriptors, docking, QSAR, serotonin
Software: ADMET Predictor®

The inhibition of serotonin transporter (SERT) has been considered to be a good target for the treatment of mood disorders (depression).

Predicting the effect of prandial stage and particle size on absorption of ODM-204

Predicting the effect of prandial stage and particle size on absorption of ODM-204

Authors: Ojala K, Schilderink R, Nykanen P, van Veen B, Malmstrom C, Juppo A, Korjamo T
Publication: Eur J Pharm Biopharm
Keywords: formulation development, gastroplus, in vitro dissolution, mechanistic absorption, pbbm, PBPK modeling, physiologically based biopharmaceutics modeling
Software: GastroPlus®

The prediction of absorption properties plays a key role in formulation development when the compound under development shows poor solubility...

Tyrosol 1,2,3-triazole analogues as new acetylcholinesterase (AChE) inhibitors

Tyrosol 1,2,3-triazole analogues as new acetylcholinesterase (AChE) inhibitors

Authors: Bousada GM, de Sousa BL, Furlani G, Agrizzi AP, Ferreira PG, Leite JPV, de O Mendes TA, Varejao EVV, Pilau EJ, dos Santos MH
Publication: Comput Biol Chem
Keywords: acetylcholinesterase, alzheimer's disease, docking, tyrosol
Software: ADMET Predictor®

The present work proposed the preparation of triazolic analogues of tyrosol, a biophenol found in olive oil and whose wide range of bioactivities...

IMI – Oral biopharmaceutics tools project – Evaluation of bottom-up PBPK prediction success part 4: Prediction accuracy and software comparisons with improved data and modelling strategies

IMI – Oral biopharmaceutics tools project – Evaluation of bottom-up PBPK prediction success part 4: Prediction accuracy and software comparisons with improved data and modelling strategies

Authors: Ahmad A, Pepin X, Aarons L, Wang Y, Darwich AS, Wood JM, Tannergren C, Karlsson E, Patterson C, Thörn H, Ruston L, Mattinson A, Carlert S, Berg S, Murphy D, Engman H, Laru J, Barker R, Flanagan T, Abrahamsson B, Budhdeo S, Franek F, Moir AJ, Hanisch G, Pathak SM, Turner DB, Jamei M, Brown J, Good D, Vaidhyanathan S, Jackson C, Nicolas O, Beilles S, Nguefack JF, Louit G, Henrion L, Ollier C, Boulu L, Xu C, Heimbach T, Xiojun R, Lin W, Nguyen-Trung AT, Zhang J, He H, Wu F, Bolger MB, Mullin JM, van Osdol W, Szeto KX, Korjamo T, Pappinen S, Tuunainen J, Zhu W, Xia B, Daublain P, Wong S, Manthena V, Modi S, Schafer KJ, Schmid K, Lloyd R, Patel A, Tistaert C, Bevernage J, Nguyen MA, Lindley D, Carr RA, Rostami-Hodjeganad A
Publication: Eur J Pharm Biopharm
Keywords: ACAT, gastroplus, mechanistic absorption, pbbm, PBPK modeling, physiologically based biopharmaceutics modeling
Software: GastroPlus®
Division: PBPK

Oral drug absorption is a complex process depending on many factors, including the physicochemical properties of the drug, formulation...

Morphological transition of M. tuberculosis and modulation of intestinal permeation by food grade cationic nanoemulsion: In vitro-ex vivo-in silico GastroPlus studies

Morphological transition of M. tuberculosis and modulation of intestinal permeation by food grade cationic nanoemulsion: In vitro-ex vivo-in silico GastroPlus studies

Authors: Alshehri S, Altamimi MA, Hussain A, Imam SS, Singh SK, Faruk A
Publication: J Drug Deliv Sci Technol
Keywords: enabled formulations, gastroplus, nanoparticles, pbbm, PBPK modeling, physiologically based biopharmaceutics modeling
Software: GastroPlus®

The study aimed to investigate rifampicin (RIF) loaded cationic nanoemulsion (NE) for increased efficacy, facilitated intestinal...

DILIsym Simulations Support the Liver Safety of Ubrogepant in New Toxicological Sciences Publication

DILIsym Simulations Support the Liver Safety of Ubrogepant in New Toxicological Sciences Publication

Authors: Howell BA, Watkins PB, Woodhead JL
Keywords: DILI, DILIsym, hepatotoxicity, liver safety, liver toxicity, ubrogepant
Software: DILIsym®
Division: Quantitative Systems Pharmacology (QSP)

Dr. Paul B. Watkins and Dr. Jeff Woodhead discuss the DILIsym analysis of the latest publication in Toxicological Sciences! Small-molecule calcitonin gene...

In Silico studies of novel Sildenafil self-emulsifying drug delivery system absorption improvement for pulmonary arterial hypertension

In Silico studies of novel Sildenafil self-emulsifying drug delivery system absorption improvement for pulmonary arterial hypertension

Authors: Abrahim-Vieira BA, Souza AMTDE, Barros RC, Carmo FADO, Moreira RSS, Honorio TS, Rodrigues CR, Sousa VPDE, Cabral LM
Publication: An Acad Bras Cienc
Keywords: enabled formulation, gastroplus, mechanistic absorption, pbbm, PBPK modeling, physiologically based biopharmaceutics modeling
Software: GastroPlus®

Sildenafil is a potent selective inhibitor of phosphosdiesterase-5 previously used in erectile dysfunction and subsequently approved in 2005 for pulmonary...

Using a Physiologically Based Pharmacokinetic Absorption Model to Establish Dissolution Bioequivalence Safe Space for Oseltamivir in Adult and Pediatric Populations

Using a Physiologically Based Pharmacokinetic Absorption Model to Establish Dissolution Bioequivalence Safe Space for Oseltamivir in Adult and Pediatric Populations

Authors: Miao L, Mousa YM, Zhao L, Raines K, Seo P, Wu F
Publication: AAPS J
Keywords: dissolution safe space, drug product quality, gastroplus, mechanistic absorption, pbbm, PBPK modeling, physiologically based biopharmaceutics modeling, product specifications
Software: GastroPlus®

Bioequivalence (BE) studies support the approval and clinical use of both new drug and generic drug products.

Current status and future opportunities for incorporation of dissolution data in PBPK modeling for pharmaceutical development and regulatory applications: OrBiTo consortium commentary

Current status and future opportunities for incorporation of dissolution data in PBPK modeling for pharmaceutical development and regulatory applications: OrBiTo consortium commentary

Authors: Jamei M, Abrahamsson B, Brown C, Brown J, Bevernage J, Bolger MB, Heimbach T, Karlsson E, Kotzagiorgis E, Lindahl A, McAllister M, Mullin JM, Pepin X, Tistaert C, Turner DB, Kesisoglou F
Publication: Eur J Pharm Biopharm
Keywords: drug product quality, gastroplus, mechanistic absorption, pbbm, PBPK modeling, physiologically based biopharmaceutics modeling, product specifications
Software: GastroPlus®
Division: PBPK

In vitro dissolution experiments are used to qualitatively assess the impact of formulation composition and process changes on the drug dosage form performance.

Identification and characterization of novel metabolites of nintedanib by ultra‐performance liquid chromatography/quadrupole time‐of‐flight tandem mass spectrometry with in silico toxicological assessment

Identification and characterization of novel metabolites of nintedanib by ultra‐performance liquid chromatography/quadrupole time‐of‐flight tandem mass spectrometry with in silico toxicological assessment

Authors: Tiwari SS, Dhiman V, Mukesh S, Sangamwar AT, Srinivas R, Kumar Talluri MVN
Publication: Rapid Comm Mass Spec
Keywords: admet predictor, idiopathic pulmonary fibrosis, in silico, in vitro, in vivo, nintedanib
Software: ADMET Predictor®

Nintedanib, an oral, triple angiokinase inhibitor, is used alongside docetaxel in the management of locally recurrent non‐small‐cell lung cancer...