ANN-QSAR, Molecular Docking, ADMET Predictions, and Molecular Dynamics Studies of Isothiazole Derivatives to Design New and Selective Inhibitors of HCV Polymerase NS5B
Maroua Fattouche, Salah Belaidi, Oussama Abchir, Walid Al-Shaar, Khaled Younes, Muneerah Mogren Al-Mogren, Samir Chtita, Fatima Soualmia, Majdi Hochlaf, Jaime Mella Raipan · 2024
Read ANN-QSAR, Molecular Docking, ADMET Predictions, and Molecular Dynamics Studies of Isothiazole Derivatives to Design New and Selective Inhibitors of HCV Polymerase NS5B by Maroua Fattouche, Salah Belaidi, Oussama Abchir, Walid Al-Shaar, Khaled Younes, Muneerah Mogren Al-Mogren, Samir Chtita, Fatima Soualmia, Majdi Hochlaf, Jaime Mella Raipan (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-11678770.txt.
Description
Fattouche and a team of colleagues used computer modeling in twenty twenty-four to design new blockers of a hepatitis C virus enzyme. The enzyme, called NS5B, copies the virus's genetic material, so blocking it can stop the virus. Their starting set was a family of compounds based on isothiazole.
They built prediction models from thirty-eight known compounds, using both standard statistics and a neural network. The models passed checks for predicting new blockers. The team then designed new compounds and tested them in docking simulations against the enzyme. The designs bound well, showed favorable drug-like traits, and stayed stable in motion simulations. The authors present the work as a route to selective hepatitis C treatments.
Catalog record
| CREATOR | Maroua Fattouche, Salah Belaidi, Oussama Abchir, Walid Al-Shaar, Khaled Younes, Muneerah Mogren Al-Mogren, Samir Chtita, Fatima Soualmia, Majdi Hochlaf, Jaime Mella Raipan |
|---|---|
| YEAR | 2024 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 55 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |