Identification of bioactive phytoconstituents as promising ABL2 inhibitors using virtual screening and molecular dynamics simulation
Afnan Elayyan Mousa Elayyan, Abdelbaset Mohamed Elasbali, Marwah Ayed Meshhin Alanazi, Anas Shamsi, Taj Mohammad · 2025
Read Identification of bioactive phytoconstituents as promising ABL2 inhibitors using virtual screening and molecular dynamics simulation by Afnan Elayyan Mousa Elayyan, Abdelbaset Mohamed Elasbali, Marwah Ayed Meshhin Alanazi, Anas Shamsi, Taj Mohammad (2025) 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-12738542.txt.
Description
Afnan Elayyan and co-authors screen plant compounds in 2025 against a cancer-linked enzyme. The enzyme, a tyrosine kinase, helps control cell shape and movement and goes astray in several cancers. Existing blockers face resistance and side effects, so the team searches a library of nearly twelve thousand natural compounds by computer docking.
Two plant compounds pass the filters for binding strength and drug-like behavior. Long simulations show both sit stably in the enzyme's pocket, held by steady hydrogen bonds. Motion analyses back the stable fit. The authors say the pair merit lab and animal testing as possible future cancer drugs.
Catalog record
| CREATOR | Afnan Elayyan Mousa Elayyan, Abdelbaset Mohamed Elasbali, Marwah Ayed Meshhin Alanazi, Anas Shamsi, Taj Mohammad |
|---|---|
| YEAR | 2025 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 54 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |