Maahury, Mirella F. and Sohilait, Mario R. and Martoprawiro, Muhamad A. and Kharisma, Viol D. and Listiyani, Priscilla and Ansori, Arif N. M. and Utami, Santika L. and Nugraha, Alexander P. and Rosadi, Imam and Mandeli, Riso S. and Ghiffari, Muhammad A. and Albari, Muhammad T. and Ghiffari, Muhammad R. and Zainul, Rahadian (2023) DFT and Molecular Docking Investigations Curcuminoid to Tribolium castaneum Telomerase Enzyme. Research Journal of Pharmacy and Technology, 16 (10). 4817 – 4824. ISSN 09743618
Full text not available from this repository. (Request a copy)Abstract
The natural curcumin (Curcuminoid) is an anticancer compound. DFT and molecular docking curcuminoid to Tribolium castaneum telomerase were performed for curcumin (C), demethoxycurcumin (DC), and bisdemethoxycurcumin (BDC) in two structures, diketone (dk) and keto-enol (ke). Curcuminoid as inhibitor have optimized in gas phase used DFT/B3LYP. Optimized structure of curcuminoids conducted unplanarity for diketone and planarity for keto-enol. The HOMO-LUMO of curcuminoid spread mostly in entire molecule. Three compounds of curcuminoid could dock to active side of Tribolium castaneum telomerase. Binding energy of the diketone structure has lower energy than keto-enol structure. The binding energy of the diketone structure for the three compounds is between-7.5 to-7.7kcal/mol. This molecular docking shows intermolecular interaction between curcuminoid and active side of Tribolium castaneum telomerase dominated by hydrogen bonding. Curcuminoid diketone has potency as an inhibitor to Tribolium castaneum telomerase. © RJPT All right reserved.
| Item Type: | Article |
|---|---|
| Additional Information: | Cited by: 0 |
| Uncontrolled Keywords: | curcumin; didemethoxycurcumin; diketone; telomerase; Article; chemical structure; computer model; density functional theory; geometry; hydrogen bond; molecular docking; molecular interaction; nonhuman; software; Tribolium castaneum |
| Subjects: | Q Science > QK Botany |
| Divisions: | Faculty of Biology > Doctoral Program in Biology |
| Depositing User: | Sri JUNANDI |
| Date Deposited: | 30 Oct 2024 14:01 |
| Last Modified: | 30 Oct 2024 14:01 |
| URI: | https://ir.lib.ugm.ac.id/id/eprint/6027 |
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