Identification of Natural Inhibitors Against Fatty Acid and Retinol-Binding Protein for Treating Lymphatic Filariasis
摘要
The superfamily Filarioidea, also called the “filariae”, consists of thread-like worms responsible for the parasitic disease filariasis. The worms Wuchereria bancrofti, Brugia malayi, and Brugiati mori are responsible for lymphatic filariasis. These worms live in the lymphatic system, which includes the lymph nodes; in severe cases, they cause elephantiasis. 90% of cases, according to WHO, are caused by Wuchereria bancrofti. This illness affects over 800 million people in 47 nations. Current medications are only effective against worms in their larval stage, and their frequent use has increased the likelihood of drug resistance. Finding the substances with antifilarial action is thus critically required. Hence, using computational methods for locating antifilarial substances from natural sources is the main topic of this study. Fatty acid- and retinol-binding protein (FAR) was chosen for this investigation because it is a member of the family of excreted/secreted proteins and is only present in worms, which makes them a possible target. Natural bioactive substances were chosen to uncover potential medication leads because, according to estimates, more than half of the world’s population relies on natural goods to meet their healthcare needs. A molecular-docking approach was used to find compounds with effective binding interactions. Then, the drug-likeness of the chemical with the favourable interaction was assessed via ADME investigation. The simulation was computed for the finally selected complexes to understand the stability of complexes. The final chemical that can be created as a potential drug is chosen with the help of these steps.