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Supporting data for “Structure-based discovery and design of antivirals against severe fever with thrombocytopenia syndrome virus”

dataset
posted on 2022-08-04, 04:00 authored by Lei WenLei Wen

Structure-based drug screening was conducted to discover and identify novel drug compounds against severe fever with thrombocytopenia syndrome virus (SFTSV) by integrating different in-silico methods, including molecular docking and molecular dynamics. Thousands of drug compounds from the DrugBank database were properly prepared and docked against the SFTSV nucleoprotein, in order to find drug compounds that can bind to the nucleoprotein with high affinity and inhibit SFTSV replication potently. After analyzing the docking result, prioritized drug compounds were subjected to molecular dynamics MMGBSA analysis to estimate the binding free energy more accurately. This dataset contains the raw data and intermediate result generated by molecular docking and molecular dynamics.

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