| Autor: |
Panday, Hrithika, Jha, Saurabh Kumar, Al-Shehri, Mohammed, Panda, Siva Prasad, Rana, Rashmi, Alwathinani, Nada F., Azhar, Esam I., Dwivedi, Vivek Dhar, Jha, Abhimanyu Kumar |
| Zdroj: |
Journal of Biomolecular Structure and Dynamics; July 2024, Vol. 42 Issue: 10 p5402-5414, 13p |
| Abstrakt: |
AbstractRNA-dependent RNA polymerase (RdRp) is considered a potential drug target for dengue virus (DENV) inhibition and has attracted attention in antiviral drug discovery. Here, we screened 121 natural compounds from Litsea cubebaagainst DENV RdRp using various approaches of computer-based drug discovery. Notably, we identified four potential compounds (Ushinsunine, Cassameridine, (+)-Epiexcelsin, (−)-Phanostenine) with good binding scores and allosteric interactions with the target protein. Moreover, molecular dynamics simulation studies were done to check the conformational stability of the complexes under given conditions. Additionally, we performed post-simulation analysis to find the stability of potential drugs in the target protein. The findings suggest Litsea cubeba-derived phytomolecules as a therapeutic solution to control DENV infection.Communicated by Ramaswamy H. Sarma |
| Databáze: |
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