Figure - PMC

Skip to main content

An official website of the United States government

Here's how you know

Here's how you know

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you've safely connected to the .gov website. Share sensitive information only on official, secure websites.

View full-text article in PMC

. 2022 Dec 1;27(23):8415. doi: 10.3390/molecules27238415

Search in PMC
Search in PubMed
View in NLM Catalog
Add to search

© 2022 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).

PMC Copyright notice

Computational prediction of metabolic stability. (A) Prediction of the major metabolizing CYP isoforms. All compounds are predicted to be metabolized primarily by the 3A4 isoform, including PF74. (B) Overall composite site lability (CSL) score and number of labile sites within the compound (for metabolism). A lower CSL score indicates a more stable molecule. The prediction was achieved using the StarDrop (version 7) P450 module. (C) Predicted affinity of docked 7f, F₂-7f, and PF74 to Cytochrome P450 3A4 (PDB ID: 4D78). The lower boundary for predicted 3A4 affinity utilized the hydrogen bond and dehydration scoring function (HYDE) implemented in SeeSAR12.1.