Exploring phytochemicals as potential pharmacological inhibitors for NS1 protein of Kyasanur forest disease virus using virtual screening, molecular docking, and molecular simulation approach
The computational analysis suggests that compounds L2 and L3 have strong binding affinities comparable to dasabuvir, indicating their potential as pharmacological inhibitors of the KFDV NS1 protein. Further validation through in vitro assays would complement these <i>in silico</i> findings.
Authors
- Shivalingsarj V. Desai (ORCID: https://orcid.org/0000-0003-2372-838X)
- Mufarreh Asmari (ORCID: https://orcid.org/0000-0003-1734-411X)
- Uday M. Muddapur (ORCID: https://orcid.org/0000-0003-3463-1989)
- Nayef Abdulaziz Aldabaan (ORCID: https://orcid.org/0009-0001-3349-9165)
- Basheerahmed Abdulaziz Mannasaheb (ORCID: https://orcid.org/0000-0003-2585-2018)
- Mohammed Yahia Alasmary (ORCID: https://orcid.org/0000-0003-3495-3152)
- Sharanappa Achappa (ORCID: https://orcid.org/0000-0003-1111-9456)
- Ibrahim Ahmed Shaikh (ORCID: https://orcid.org/0000-0001-9812-2628)
- Mater H. Mahnashi (ORCID: https://orcid.org/0000-0002-4837-3653)
Institutions
- Alfaisal University (SA)
- Ibn Sina National College for Medical Studies (SA)
- KLE Technological University (IN)
- Almaarefa University
- Najran University (SA)
- King Khalid University (SA)
Publication Details
- Journal
- PeerJ
- Published
- 2025-10-09
- DOI
- https://doi.org/10.7717/peerj.19954
- Citations
- 1
- Primary Topic
- vaccines and immunoinformatics approaches
- Type
- article
- Field-Weighted Citation Impact
- 0.81