02074nas a2200217 4500008004100000245011700041210006900158260001800227300001400245490000700259520133400266653001401600653003201614653002501646653005101671100002401722700002801746700002101774700002101795856004001816 2021 eng d00aStyrylpyrone Derivative from Goniothalamus sp.: A Powerful Drug for Fighting Against Herpes Simplex Virus Type 10 aStyrylpyrone Derivative from Goniothalamus sp A Powerful Drug fo cDecember 2021 a1598-16060 v133 a

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.

10aAntiviral10aHerpes Virus type 1 (HSV-1)10ain silico approaches10aMolecular docking and Styrylpyrone derivative.1 aFouzi, Syaza, Safia1 aWahab, Noor, Zarina Abd1 aYan, Leong, Chee1 aIbrahim, Nazlina uhttps://www.phcogj.com/article/1721