Investigation of Selaginella bryopteris leaf isoflavones against Japanese encephalitis Targeting NS3 Protein

Abstract

Background: Japanese encephalitis (JE) is a clinical manifestation of encephalitis caused by the Japanese encephalitis virus (JEV). This virus induces irreversible neurological damage, hence imposing a considerable burden on public health and society. Neuroinflammation is the hallmark of JEV infection. The prolonged pro-inflammatory response is mostly due to microglial activation, ultimately leading to severe encephalitis. Selaginella bryopteris, often known as 'Sanjeevani,' is a medicinal plant highly esteemed in traditional medicine for its considerable therapeutic efficacy. Aim: This study seeks to examine the effectiveness of Selaginella bryopteris flavonoids against NS3P to clarify their antiviral potential for Japanese encephalitis. Method: NS3P was chosen as the target proteins in the current investigation. The bond was found using the Auto Dock software using a grid-based docking method. Compounds' 2D structures were generated, converted to 3D, and subsequently energetically lowered up to an arms gradient of 0.01 using the Merck Molecular Force Field (MMFF). Result: Flavonoids of S. bryopteris found to be effective in JE and effectively binds to be target protein NS3P with binding energy -7.74 & -7.91 kcalmol-1 for amentoflavone & Lanaroflavone respectively. Conclusion: The finding of the In-Silico molecular docking showed that both lead compound is effective binds & inhibitory action on target protein. The molecular docking of ligands like amentoflavone & Lanaroflavone with NS3P receptor revealed that it has exhibited the chemical interaction with the amino acids in the active pockets.