Small (Weinheim an der Bergstrasse, Germany)
Mar 21, 2025
Cytochrome P450 3A4 (CYP3A4) is a key mediator in xenobiotic metabolism and drug-drug interactions (DDI), developing orally active fluorogenic substrates for sensing and imaging of a target enzyme in biological systems remains challenging. Here, an a...
Traditional Chinese medicine (TCM) has been a cornerstone of health care for centuries, valued for its preventive and therapeutic properties. However, recent decades have revealed significant toxicological concerns associated with TCMs due to their c...
Machine learning (ML) systems can model quantitative structure-property relationships (QSPR) using existing experimental data and make property predictions for new molecules. With the advent of modalities such as targeted protein degraders (TPD), the...
Cytochrome P450 (CYP) enzymes are involved in the metabolism of approximately 75% of marketed drugs. Inhibition of the major drug-metabolizing P450s could alter drug metabolism and lead to undesirable drug-drug interactions. Therefore, it is of great...
Most drugs are mainly metabolized by cytochrome P450 (CYP450), which can lead to drug-drug interactions (DDI). Specifically, time-dependent inhibition (TDI) of CYP3A4 isoenzyme has been associated with clinically relevant DDI. To overcome potential D...
Journal of chemical information and modeling
Dec 6, 2023
Cytochrome P450 3A4 (CYP3A4), a prominent member of the P450 enzyme superfamily, plays a crucial role in metabolizing various xenobiotics, including over 50% of clinically significant drugs. Evaluating CYP3A4 inhibition before drug approval is essent...
Journal of chemical information and modeling
Oct 21, 2023
Cytochrome P450 (CYP) is a family of enzymes that are responsible for about 75% of all metabolic reactions. Among them, CYP1A2, CYP2C9, CYP2C19, CYP2D6, and CYP3A4 participate in the metabolism of most drugs and mediate many adverse drug reactions. T...
Journal of agricultural and food chemistry
Feb 1, 2022
CYP3A4 is the main human enzyme responsible for phase I metabolism of dietary compounds, prescribed drugs and xenobiotics, steroid hormones, and bile acids. The inhibition of CYP3A4 activity might impair physiological mechanisms, including the endocr...
In silico driven optimization of compound properties related to pharmacokinetics, pharmacodynamics, and safety is a key requirement in modern drug discovery. Nowadays, large and harmonized datasets allow to implement deep neural networks (DNNs) as a ...
CPT: pharmacometrics & systems pharmacology
Aug 1, 2021
Although the use of excipients is widespread, a thorough understanding of the drug interaction potential of these compounds remains a frequent topic of current research. Not only can excipients alter the disposition of coformulated drugs, but it is l...