Styrylpyrone Derivative from Goniothalamus sp.: A Powerful Drug for Fighting Against Herpes Simplex Virus Type 1

Background: The emergence of drug resistance towards Herpes Simplex Virus Type 1 (HSV-1) has encouraged scientists to develop novel lower toxicity and highly effective anti-HSV drugs. Styrylpyrone derivative (SPD) is a bioactive compound isolated from the roots and leaves of Goniothalamus sp. It is believed that this compound possesses antiviral properties against HSV-1. Objective: This paper introduces the interaction of SPD towards HSV-1 through in silico study of molecular docking and molecular dynamic simulation. Materials and Methods: Molecular docking is a computational tool which is used to study the molecular interaction between two or more structures. ADME/T properties of the SPD were generated using the SwissADME online tool in which SPD was found to have a good pharmacokinetic profile. Results: Molecular docking study revealed that SPD has a high docking score of -7.9 Kcal/mol. SPD has a strong affinity with the thymidine kinase (PDB id: 1OF1) producing hydrogen bond and non-polar interaction at the target point of amino acid residue. Conclusion: Molecular docking analysis provides new insight into the structure-based design of SPD compounds with better antiviral activity against HSV-1.