DFT and Molecular Docking Investigations Curcuminoid to Tribolium castaneum Telomerase Enzyme
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...
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| Veröffentlicht in: | Research journal of pharmacy and technology 2023-10, Vol.16 (10), p.4817-4824 |
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| creator | F. Maahury, Mirella R. Sohilait, Mario A. Martoprawiro, Muhamad D. Kharisma, Viol Listiyani, Priscilla N. M. Ansori, Arif L. Utami, Santika P. Nugraha, Alexander Rosadi, Imam S. Mandeli, Riso A. Ghiffari, Muhammad T. Albari, Muhammad R. Ghiffari, Muhammad Zainul, Rahadian |
| description | 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. |
| doi_str_mv | 10.52711/0974-360X.2023.00781 |
| format | Article |
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Maahury, Mirella ; R. Sohilait, Mario ; A. Martoprawiro, Muhamad ; D. Kharisma, Viol ; Listiyani, Priscilla ; N. M. Ansori, Arif ; L. Utami, Santika ; P. Nugraha, Alexander ; Rosadi, Imam ; S. Mandeli, Riso ; A. Ghiffari, Muhammad ; T. Albari, Muhammad ; R. Ghiffari, Muhammad ; Zainul, Rahadian</creator><creatorcontrib>F. Maahury, Mirella ; R. Sohilait, Mario ; A. Martoprawiro, Muhamad ; D. Kharisma, Viol ; Listiyani, Priscilla ; N. M. Ansori, Arif ; L. Utami, Santika ; P. Nugraha, Alexander ; Rosadi, Imam ; S. Mandeli, Riso ; A. Ghiffari, Muhammad ; T. Albari, Muhammad ; R. Ghiffari, Muhammad ; Zainul, Rahadian</creatorcontrib><description>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. 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Maahury, Mirella</au><au>R. Sohilait, Mario</au><au>A. Martoprawiro, Muhamad</au><au>D. Kharisma, Viol</au><au>Listiyani, Priscilla</au><au>N. M. Ansori, Arif</au><au>L. Utami, Santika</au><au>P. Nugraha, Alexander</au><au>Rosadi, Imam</au><au>S. Mandeli, Riso</au><au>A. Ghiffari, Muhammad</au><au>T. Albari, Muhammad</au><au>R. Ghiffari, Muhammad</au><au>Zainul, Rahadian</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>DFT and Molecular Docking Investigations Curcuminoid to Tribolium castaneum Telomerase Enzyme</atitle><jtitle>Research journal of pharmacy and technology</jtitle><date>2023-10-01</date><risdate>2023</risdate><volume>16</volume><issue>10</issue><spage>4817</spage><epage>4824</epage><pages>4817-4824</pages><issn>0974-3618</issn><eissn>0974-360X</eissn><eissn>0974-306X</eissn><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.</abstract><cop>Raipur</cop><pub>A&V Publications</pub><doi>10.52711/0974-360X.2023.00781</doi><tpages>8</tpages></addata></record> |
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| subjects | Breast cancer Cancer therapies Carbon Dihydrofolate reductase Energy Enzymes Ligands Natural products Telomerase |
| title | DFT and Molecular Docking Investigations Curcuminoid to Tribolium castaneum Telomerase Enzyme |
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