A comprehensive molecular docking-based study to identify potential drug-candidates against the novel and emerging severe fever with thrombocytopenia syndrome virus (SFTSV) by targeting the nucleoprotein
Drug; Molecular docking; Molecular dynamic simulation; Nucleoprotein; Pharmacophores
Severe fever with thrombocytopenia syndrome (SFTS) is a newly emerging haemorrhagic fever that is caused by an RNA virus called Severe fever with Thrombocytopenia Syndrome virus (SFTSV). The disease has spread globally with a case fatality rate of 30%. The nucleoprotein (N) of the virus has a pivotal role in replication and transcription of RNA inside the host. Considering that no specific treatment regime is suggested for the disease, N protein may be regarded as the potential candidate drug target. In the present study, in silico molecular docking was performed with 130 compounds (60 natural compounds and 70 repurposed synthetic drugs) against the N protein. Based on the binding affinity (kcal mol?1), we selected Cryptoleurine (?10.323kcalmol?1) and Ivermectin (?10.327kcalmol?1) as the top-ranked ligands from the natural compounds and repurposed synthetic drugs groups respectively, and pharmacophore analysis of these compounds along with other high performing ligands revealed that two aromatic and one acceptor groups could strongly interact with the target protein. Finally, molecular dynamic simulations of Cryptoleurine and Ivermectin showed stable interactions with the N protein of SFTSV. To conclude, Cryptoleurine and Ivermectin can be considered as a potential therapeutic agent against the infectious SFTS virus. The Author(s) under exclusive licence to Archana Sharma Foundation of Calcutta 2024.
Sengupta, Sutirtha; Mohanty, Sweta; Rababi, Deblina; Nag, Anish
Nucleus (India);Volume;68;Issue;1;pp.143-160
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https://doi.org/10.1007/s13237-024-00495-1 https://www.scopus.com/pages/publications/85193845368?origin=resultslist
Sengupta S., Department of Life Sciences, CHRIST (Deemed to Be University), Karnataka, Bangalore, India; Mohanty S., Department of Life Sciences, CHRIST (Deemed to Be University), Karnataka, Bangalore, India; Rababi D., Department of Life Sciences, CHRIST (Deemed to Be University), Karnataka, Bangalore, India; Nag A., Department of Life Sciences, CHRIST (Deemed to Be University), Karnataka, Bangalore, India