Molecular Dynamics–Based validation of a quinazoline-based KRAS inhibitor (C9) identified through QSAR-guided discovery
Stephen Adebayo Osasan, Oche Ambrose George, Olusola Daramola, Oluwafemi Ayodele Adefolalu, Alzahrani A. Hind, Mohammad Alshehri Jawaher, Wisdom Onuche Ibrahim, Olanrewaju I. Ajetunmobi · 2026
Read Molecular Dynamics–Based validation of a quinazoline-based KRAS inhibitor (C9) identified through QSAR-guided discovery by Stephen Adebayo Osasan, Oche Ambrose George, Olusola Daramola, Oluwafemi Ayodele Adefolalu, Alzahrani A. Hind, Mohammad Alshehri Jawaher, Wisdom Onuche Ibrahim, Olanrewaju I. Ajetunmobi (2026) in the Tower of Babel, a free online library of public-domain works preserved in clean, searchable text. No sign-up. The full text is served as a plain-text file at a predictable URL, where text is present: https://antarctic-labs.com/tower-of-babel/PMC13310900.txt.
Description
Stephen Adebayo Osasan led a 2026 computer study that tests a possible KRAS blocking compound over time. KRAS drives many lung cancers but offers shallow, shifting pockets that are hard for drugs to grip. A prior screen flagged a quinazoline compound called C9, yet still snapshots cannot prove it stays bound in water.
Four starting poses of the compound were simulated for 200 ns each in clear solvent. Two poses held their shape and grip far better than the other two. The best pose kept contact with key switch region parts and stayed compact. Energy math backed the ranking. Wet lab tests must confirm the hint.
Catalog record
| CREATOR | Stephen Adebayo Osasan, Oche Ambrose George, Olusola Daramola, Oluwafemi Ayodele Adefolalu, Alzahrani A. Hind, Mohammad Alshehri Jawaher, Wisdom Onuche Ibrahim, Olanrewaju I. Ajetunmobi |
|---|---|
| YEAR | 2026 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 77120 |
| LICENSE | https://creativecommons.org/licenses/by/4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |