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
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
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.
Analysis of Schleicheraoleosa as bioactive potential compounds using in silico method
Schleicheraoleosa is a traditional medicinal plant in Indonesia.
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
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
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
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
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
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
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
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
Over the last 10 years, 40% of approved oral drugs exhibited a significant effect of food on their pharmacokinetics (PK)...
Adaptation of advanced clinical virology assays from HIV-1 to SARS-CoV-2
Purpose of review: In response to the HIV-AIDS pandemic, great strides have been made in developing molecular methods that accurately quantify nucleic acid products...
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
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
Vancomycin has been in clinical use for nearly 50 years and remains as the first line treatment option for Gram-positive infections..
Multi-objective optimization methods in novel drug design
In multi-objective drug design, optimization gains importance, being upgraded to a discipline that attracts its own research.
Development of a Physiologically-Based Pharmacokinetic (PBPK) Model of Nebulized Hydroxychloroquine for Pulmonary Delivery to COVID-19 Patients
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
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
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
This study focuses on Quantitative structure–activity relationship (QSAR) and in silico pharmacokinetics/ADMET predictions to investigate the structural...