Natural AI-based drug designing by modification of ascorbic acid and curcumin to combat buprofezin toxicity by using molecular dynamics study
Haleema Sadia, Irfan Zia Qureshi, Muhammad Naveed, Tariq Aziz, Metab Alharbi, Abdullah F. Alasmari, Thamer H. Albekairi · 2024
Read Natural AI-based drug designing by modification of ascorbic acid and curcumin to combat buprofezin toxicity by using molecular dynamics study by Haleema Sadia, Irfan Zia Qureshi, Muhammad Naveed, Tariq Aziz, Metab Alharbi, Abdullah F. Alasmari, Thamer H. Albekairi (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-11574189.txt.
Description
Haleema Sadia and six co-authors published this study in 2024. It designs candidate protective drugs against buprofezin, a farm insecticide that lingers in soil and water and worries toxicologists. The strategy modifies two natural compounds, vitamin C and curcumin, with help from an AI drug-design platform.
The targets were five proteins central to inflammation and oxidative stress, the routes by which the pesticide harms non-target organisms. Computer docking showed the redesigned vitamin C gripping one target enzyme strongly, and the other gripping its signal just as well. Absorption and solubility predictions looked good, and neither compound broke standard drug-likeness rules. Molecular dynamics simulations then checked that the grips held steady over time. The authors present the pair as promising leads for antidotes or other agents. All evidence is from computer work, so lab testing is the needed next step.
Catalog record
| CREATOR | Haleema Sadia, Irfan Zia Qureshi, Muhammad Naveed, Tariq Aziz, Metab Alharbi, Abdullah F. Alasmari, Thamer H. Albekairi |
|---|---|
| YEAR | 2024 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 56 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |