In silico exploration of potent flavonoids for dengue therapeutics
Anuraj Phunyal, Achyut Adhikari, Jhashanath Adhikari Subin, Ranjan K. Mohapatra, Ranjan K. Mohapatra, Ranjan K. Mohapatra, Ranjan K. Mohapatra · 2024
Read In silico exploration of potent flavonoids for dengue therapeutics by Anuraj Phunyal, Achyut Adhikari, Jhashanath Adhikari Subin, Ranjan K. Mohapatra, Ranjan K. Mohapatra, Ranjan K. Mohapatra, Ranjan K. Mohapatra (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-11637399.txt.
Description
Anuraj Phunyal, Achyut Adhikari, and Jhashanath Adhikari Subin screened plant flavonoids by computer for candidates against dengue virus, in this 2024 study. Dengue has no working antiviral drug, and one of the virus's own enzymes is a favored target. The team sifted a library of about two thousand flavonoids in simulation.
Docking tests placed five flavonoids snugly into the enzyme's active pocket, each gripping more tightly than the natural partner and a reference drug. Drug-likeness checks raised no red flags, and long molecular dynamics runs showed the pairs holding together. Energy tallies favored the bound state throughout. The authors offer the five compounds as leads for lab testing toward a dengue treatment.
Catalog record
| CREATOR | Anuraj Phunyal, Achyut Adhikari, Jhashanath Adhikari Subin, Ranjan K. Mohapatra, Ranjan K. Mohapatra, Ranjan K. Mohapatra, Ranjan K. Mohapatra |
|---|---|
| YEAR | 2024 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 69 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |