Molecular Docking Studies: Hepatitis C Viral-RNA-Dependent RNA Polymerase (RdRp) Inhibitory Activity of Siddha Herbal Formulation Sittramutti khirutham (SK)

Abstract

Background: Molecular docking has great potential in Siddha medicine, especially in herbal formulations where one can better understand the basic biochemical processes that the formulation addresses by understanding the molecular interactions between the formulation’s lead molecules and receptors.Aim and Objectives: Molecular docking investigations of Siddha herbal formulation Sittramutti khirutham and screening the lead component interaction on the Hepatitis C virus-RNA-Dependent RNA Polymerase (RdRP).Materials and Methods: Essential hydrogen atoms, Kollman united atom type charges, and solvation parameters were added with Autodock tools (Morris, Goodsell, et al., 1998). Docking simulations were performed using the Lamarckian Genetic Algorithm (LGA) and the Solis and Wets local search method. The initial position, orientation, and torsions of the ligand molecules were set randomly. All rotatable torsions were released during docking. Results and Conclusion: The compounds present in SK like Curcumin, Maslinic acid, Arjungenin, Andrograpanin, Andrographolide, and Epiafzelechin reveal a maximum of 2-3 interactions with the core active amino acid residues present on the target protein enzyme Hepatitis C viral -polymerase (RdRp). Hence, these compounds of the test drug possess promising Hepatitis C viral-RNA-dependent RNA Polymerase (RdRp) inhibition activity. For prospective pharmacological validation of SK, the docking studies were an important step for its scientific justification.

Keywords: Hepatitis C; Molecular docking; Siddha