In silico-based screening and molecular dynamics simulation of natural products as potential inhibitors of lumpy skin disease in cattle

Abstract

The aim of the present study is to evaluate the ability of natural products to act as inhibitors for LSD in cattle through the integration of the in silico method. The viral infection known as lumpy skin disease causes heavy economic loss in cattle but does not have highly effective therapeutic drugs, and therefore there is a need for new solutions. In this research, a selected database of bioactive molecules from plants was used to screen for promising inhibitors of the disease through a docking study against a key viral protein. The most promising inhibitors are then tested based on interaction strength, stability, binding affinity, and pharmacokinetic properties that include ADMET studies. The stability of the ligand and receptor complex was evaluated under physiological conditions using molecular dynamics simulations over an extended timescale through assessment of RMSD, RMSF, and hydrogen bond analysis. It was found that some of the natural products (name) possess excellent binding affinity and interaction in the active site of the protein that could be inhibitors of the disease. This study provides a computational framework for accelerating antiviral drug discovery and underscores the value of natural products as a rich source of bioactive molecules. The findings offer a foundation for future experimental validation and contribute to the development of sustainable and cost-effective therapeutic strategies against LSD in cattle