Identification of phytomolecules as isoform and mutation specific PI3K-α inhibitor for protection against breast cancer using e-pharmacophore modeling and molecular dynamics simulations
Ajay Mili, Sumit Birangal, Jyothi Giridhar, Krishnadas Nandakumar, Richard Lobo · 2024
Read Identification of phytomolecules as isoform and mutation specific PI3K-α inhibitor for protection against breast cancer using e-pharmacophore modeling and molecular dynamics simulations by Ajay Mili, Sumit Birangal, Jyothi Giridhar, Krishnadas Nandakumar, Richard Lobo (2024) 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/pmc-11657504.txt.
Description
Ajay Mili and four co-authors search for natural compounds that block a cancer linked enzyme in a 2024 paper. Changes in that enzyme drive many breast cancers, above all a common hormone sensitive type. The team build a model of how a known drug fits the enzyme, then screen a library of natural compounds for a like fit.
Docking tests picked seven candidates, and motion simulations narrowed the field to three that held stable, tight contact with the enzyme. Those three scored well across a battery of stability measures. The authors project they could act as blockers with fewer side effects than standard drugs, pending lab and animal tests.
Catalog record
| CREATOR | Ajay Mili, Sumit Birangal, Jyothi Giridhar, Krishnadas Nandakumar, Richard Lobo |
|---|---|
| YEAR | 2024 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 55 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |