Bioactive fungal metabolites as SIRT2 antagonists: A computational quest for cancer treatment
Md. Habib Ullah Masum, Syed Mohammad Lokman, Kazi Chamonara, Md Shahidur Rahman, Erfanul Haq Chowdhury, Rehana Parvin, Md. Rimon Bhuiyan, Md Nafis Enam, Ahmad Abdullah Mahdeen · 2025
Read Bioactive fungal metabolites as SIRT2 antagonists: A computational quest for cancer treatment by Md. Habib Ullah Masum, Syed Mohammad Lokman, Kazi Chamonara, Md Shahidur Rahman, Erfanul Haq Chowdhury, Rehana Parvin, Md. Rimon Bhuiyan, Md Nafis Enam, Ahmad Abdullah Mahdeen (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-12721511.txt.
Description
A cancer-linked enzyme called SIRT2 can be attacked on a computer before anyone orders chemicals, and Md Habib Ullah Masum and co-authors screened fungal metabolites against it virtually. Docking placed the candidate molecules into the enzyme's grip and scored their hold; dynamics simulations then shook the complexes to see which stayed stable. Safety software checked absorption, toxicity, and cancer risk of the compounds themselves.
All the fungal candidates looked drug-like and benign in silico. The top binder held the most compact, stable complex through simulation, while the runner-up loosened its partner and let more water in. The authors nominate the steadier compound for laboratory testing, a standard first step in computer-guided drug hunting that costs weeks instead of years.
Catalog record
| CREATOR | Md. Habib Ullah Masum, Syed Mohammad Lokman, Kazi Chamonara, Md Shahidur Rahman, Erfanul Haq Chowdhury, Rehana Parvin, Md. Rimon Bhuiyan, Md Nafis Enam, Ahmad Abdullah Mahdeen |
|---|---|
| YEAR | 2025 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 48 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |