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)...

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: ALC, BMS‐986166, heart rate, PK/PD, S1P1R
Division: Clinical Pharmacology and Pharmacometrics (CPP)

Sphingosine‐1‐phosphate (S1P) binding to the S1P‐1 receptor (S1P1R) controls the egress of lymphocytes from lymphoid organs and targets modulation of immune responses in

In silico pharmacokinetic study of vancomycin using PBPK modeling and therapeutic drug monitoring

In silico pharmacokinetic study of vancomycin using PBPK modeling and therapeutic drug monitoring

Authors: Ferreira A, Martins H, Oliveira JC, Lapa R, Vale N
Publication: Curr Drug Metab
Keywords: admet predictor, gastroplus, machine learning, PBPK modeling, physiologically based pharmacokinetics, QSAR
Software: ADMET Predictor®, GastroPlus®

Vancomycin has been in clinical use for nearly 50 years and remains as the first line treatment option for Gram-positive infections..

Development of a Physiologically-Based Pharmacokinetic (PBPK) Model of Nebulized Hydroxychloroquine for Pulmonary Delivery to COVID-19 Patients

Development of a Physiologically-Based Pharmacokinetic (PBPK) Model of Nebulized Hydroxychloroquine for Pulmonary Delivery to COVID-19 Patients

Authors: Idkaidek N, Hawari F, Dodin Y, Obeidat N
Publication: Drug Res (Stuttg)
Keywords: COVID-19, gastroplus, inhaled formulation, mechanistic absorption model, pbbm, PBPK modeling, pcat, physiologically based pharmacokinetics, pulmonary administration, pulmonary playlist
Software: GastroPlus®

Despite inconclusive evidence, chloroquine (CQ) and hydroxychloroquine (HCQ)are commonly used for the treatment of Corona virus Disease...

Best Practices in the Development and Validation of Physiologically Based Biopharmaceutics Modeling. A Workshop Summary Report

Best Practices in the Development and Validation of Physiologically Based Biopharmaceutics Modeling. A Workshop Summary Report

Authors: Parrott N, Suarez-Sharp S, Kesisoglou F, Pathak SM, Good D, Wagner C, Dallmann A, Mullin JM, Patel N, Riedmaier AE, Mitra A, Raines K, Butler JM, Kakhi M, Li M, Zhao Y, Tsakalozou E, Flanagan T, Dressman J, Pepin X
Publication: J Pharm Sci
Keywords: biopharmaceutical characterization, clinical pharmacokinetics, In vitro/In vivo (IVIVC) correlation(s), oral absorption, pharmacokinetic, Physiologically based pharmacokinetic (PBPK) modeling, Quality by design (QBD)
Division: PBPK

This workshop report summarizes the proceedings of Day 2 of a three-day workshop on “ Current State and Future Expectations of...

Patient-centric design for peptide delivery: Trends in routes of administration and advancement in drug delivery technologies

Patient-centric design for peptide delivery: Trends in routes of administration and advancement in drug delivery technologies

Authors: Ganesh AN, Heusser C, Garad S, Vicente M, Sanchez-Felix M
Publication: Medicine in Drug Discovery
Keywords: biopharmaceutics, gastroplus, mechanistic absorption, pbbm, PBPK modeling, physiologically based pharmacokinetics
Software: GastroPlus®

Utilizing peptides as therapeutic agents is considered an attractive approach for the treatment of various diseases due to their high...

Computational Modeling and Pharmacokinetics/ADMET Study of Some Arylpiperazine Derivatives as Novel Antipsychotic Agents Targeting Depression

Computational Modeling and Pharmacokinetics/ADMET Study of Some Arylpiperazine Derivatives as Novel Antipsychotic Agents Targeting Depression

Authors: Olasupo SB, Uzairu A, Adamu GS, Uba S
Publication: Chemistry Africa
Keywords: antipsychotic, DFT, QSAR, Serotonin Inhibitors
Software: ADMET Predictor®

This study focuses on Quantitative structure–activity relationship (QSAR) and in silico pharmacokinetics/ADMET predictions to investigate the structural...

Relationship between pimavanserin exposure and psychosis relapse in patients with dementia-related psychosis: clinical results and modeling analysis from the phase 3 HARMONY study

Relationship between pimavanserin exposure and psychosis relapse in patients with dementia-related psychosis: clinical results and modeling analysis from the phase 3 HARMONY study

Authors: Darwish M, Foff EP, Jaworowicz DJ, Passarell JA, Forman M, Owen JS, Stankovic S
Conference: American College of Neuropsychopharmacology
Keywords: Dementia-related Psychosis, Phase 3 HARMONY Study, pimavanserin
Division: Clinical Pharmacology and Pharmacometrics (CPP)

Dementia-related psychosis impacts more than 2.4 million patients;1-5 however, there are no