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Predicting the toxic side effects of drug interactions using chemical structures and protein sequences.
Sci Rep
December 2024
School of Public Health, Chongqing Medical University, 1 Yixueyuan Road, Yuzhong District, Chongqing, 400016, China.
The study aims to address the critical issue of toxic side effects resulting from drug combinations, which can significantly increase health risks, clinical complications, and lead to drug being withdrawn from the market. A model named TSEDDI (toxic side effects of drug-drug interaction) has been developed to improve the identification of drug pairs that may induce toxicity or adverse reactions. By utilizing drug chemical structures and diverse proteins, we employ a convolutional neural network (CNN) to extract features from molecular images, enzyme proteins, transporter proteins, and target proteins.
View Article and Find Full Text PDFA drug-drug co-amorphous system for highly improved solubility of breviscapine: an experimental and computational study.
Sci Rep
December 2024
College of Chinese Materia Medica, Yunnan University of Chinese Medicine, Kunming, 650500, China.
Drug-drug co-amorphous systems are a promising approach to improve the aqueous solubility of poorly water-soluble drugs. This study explores the combination of breviscapine (BRE) and matrine (MAT) form an amorphous salt, aiming to synergistically enhance the solubility and dissolution of BRE. In silico analysis of electrostatic potential and local ionization energy were conducted on BRE-MAT complex to predict the intermolecular interactions, and solvent-free energies were calculated using thermodynamic integration and density functional theory.
View Article and Find Full Text PDFAIHEMAF-P: An Innovative Healthcare Model for Atrial Fibrillation Patients.
Pharmacy (Basel)
December 2024
R&D for Clinical Activity in Telemedicine, Italian National Health Agency-AGENAS, 00187 Rome, Italy.
Atrial fibrillation (AF) is one of the most common cardiac arrhythmias of clinical relevance and a major cause of cardiovascular morbidity and mortality. Following a diagnosis of AF, patients are directed towards therapy with anticoagulant drugs to reduce the thromboembolic risk and antiarrhythmics to control their cardiac rhythm, with periodic follow-up checks. Despite the great ease of handling these drugs, we soon realized the need for follow-up models that would allow the appropriateness and safety of these pharmacological treatments to be monitored over time.
View Article and Find Full Text PDFMetabolomic Profile Modification in the Cerebellum of Mice Repeatedly Exposed to Khat and Treated with β-Lactamase Inhibitor, Clavulanic Acid.
Metabolites
December 2024
Department of Pharmaceutics, College of Pharmacy, University of Hafr Al Batin, Hafr Al Batin 39524, Saudi Arabia.
Background/objectives: Catha edulis, commonly known as khat, is used for its psychoactive effects and is considered a natural amphetamine. The current study investigated the metabolomic profile in the cerebellum of mice after repeated exposure to khat and evaluated the effects of clavulanic acid on the metabolomic profile in the cerebellum in khat-treated mice.
Methods: Male C67BL/6 mice that were 6-9 weeks old were recruited and divided into three groups: the control group was treated with 0.
A Rapid and Reliable Absorbance Assay to Identify Drug-Drug Interactions with Thiopurine Drugs.
Metabolites
December 2024
Department of Medicinal Chemistry, University of Washington, Seattle, WA 98195, USA.
Background: Thiopurine methyltransferase (TPMT) plays a crucial role in the detoxification of thiopurine drugs, including the antimetabolites azathioprine and 6-mercaptopurine (6-MP) used to treat autoimmune diseases and various cancers. These drugs interfere with DNA synthesis by inhibiting the production of purine-containing nucleotides, leading to the death of rapidly dividing cells. TPMT inactivates thiopurine drugs by methylating at the thiol group.
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