Virtual screening of indonesian herbal database for cp allosteric modulator of hepatitis B virus

Abstract

Objective: This study performed a virtual screening of the Indonesian Herbal Database for the core protein allosteric modulator of the hepatitis B virus (HBV) using AutoDock and AutoDock Vina software, to discover novel safe drugs for patients. Methods: The method was validated using the parameters enrichment factor (EF), receiver operating characteristics, and area under the curve (AUC). The grid box size used in virtual screening with AutoDock was 55 × 55 × 55 with EF10% of 0.7652 and AUC of 0.6709, whereas that used in virtual screening with AutoDock Vina was 20.625 × 20.625 × 20.625 with EF5% of 0.5075 and AUC of 0.7832. Results: The top 10 compounds from virtual screening with AutoDock at G levels -11.74--10.31 kcal/mol were yuehchukene, lansionic acid, stigmast- 4-en-3-one, myrtillin, sanggenol O, lanosterol, erycrista-gallin, alpha-spinasterol, cyanidin 3-arabinoside, and cathasterone and with AutoDock Vina at G levels -12.1 to -10.7 kcal/mol were sanggenol O, cucumerin A, yuehchukene, palmarumycin CP1, dehydrocycloguanandin, myrtillin, liriodenine, myricetin 3-alpha-L-arabinopyranoside, myricetin 3-galactoside, and cassameridine. Conclusion: Three compounds were in top list of both virtual screening methods against Cp allosteric modulator of HBV are myrtillin, sanggenol O, and yuehchukene have a prospect to be investigated futher for anti HBV.