Abstract
Virtual Screening of Indonesian Herbal Database as Murine Double Minute-2 (MDM2) Inhibitor
Highlights
Chemotherapy treatment has a high level of toxicity so in the treatment of cancer looking for a new approach regarding the development of anticancer that selectively kill cancer cells by triggering apoptosis without damaging healthy cells in the body.[1]
The grid box size determination obtained from LigandScout will be used as a reference later for redocking process performed in Autodock
Negative controls are obtained from the Database of Useful Decoy – Enhanced (DUD-E) by accessing dude.docking.org and entering the two-dimensional file of a positive control as shown in Table 1, in the format *.smi
Summary
Chemotherapy treatment has a high level of toxicity so in the treatment of cancer looking for a new approach regarding the development of anticancer that selectively kill cancer cells by triggering apoptosis without damaging healthy cells in the body.[1]. Methods: In this study, virtual screening of Indonesian herbal database to discover MDM2 inhibitors was carried out. Based on the virtual screening result, top ten compounds from Autodock are Nimolicinol, Jacoumaric acid, Isoarborinol, Lantic acid, Diosgenin, Theasaponin E1, Taraxasterol, Leucadenone C, Simiarenol, and Alpha-Amyrin were found to have strong interaction with MDM2, with binding energy (ΔG) ranging from -8.83 to -9.65 kcal/mol. The Autodock Vina screening resulted in the identification of Yuehchukene, Morusin, Cyanidin, Leucadenone C, Roxburghine-B, Ocidentoside, Beta-sitosterol, Curine, Withangulatin, and Jacoumaric acid as potential inhibitors with binding energy (ΔG) ranging from -8.7 to -9.4 kcal/mol. Conclusion: Jacoumaric acid and Leucadenone C were shown to interact with the active site in MDM2 at residues Leu[54], Ile[61], Met[62], and Ile[99]
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