DFT and Molecular Docking Investigations Curcuminoid to Tribolium castaneum Telomerase Enzyme

Mirella F. Maahury; Mario R. Sohilait; Muhamad A. Martoprawiro; Viol D. Kharisma; Priscilla Listiyani; Arif N.M. Ansori; Santika L. Utami; Alexander P. Nugraha; Imam Rosadi; Riso S. Mandeli; Muhammad A. Ghiffari; Muhammad T. Albari; Muhammad R. Ghiffari; Rahadian Zainul

doi:10.52711/0974-360X.2023.00781

DFT and Molecular Docking Investigations Curcuminoid to Tribolium castaneum Telomerase Enzyme

Mirella F. Maahury, Mario R. Sohilait, Muhamad A. Martoprawiro, Viol D. Kharisma, Priscilla Listiyani, Arif N.M. Ansori, Santika L. Utami, Alexander P. Nugraha, Imam Rosadi, Riso S. Mandeli, Muhammad A. Ghiffari, Muhammad T. Albari, Muhammad R. Ghiffari, Rahadian Zainul

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	4817-4824
Number of pages	8
Journal	Research Journal of Pharmacy and Technology
Volume	16
Issue number	10
DOIs	https://doi.org/10.52711/0974-360X.2023.00781
Publication status	Published - Oct 2023

Keywords

Curcuminoid
Docking
HOMO-LUMO
Inhibitor
Telomerase

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10.52711/0974-360X.2023.00781

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Maahury, M. F., Sohilait, M. R., Martoprawiro, M. A., Kharisma, V. D., Listiyani, P., Ansori, A. N. M., Utami, S. L., Nugraha, A. P., Rosadi, I., Mandeli, R. S., Ghiffari, M. A., Albari, M. T., Ghiffari, M. R., & Zainul, R. (2023). DFT and Molecular Docking Investigations Curcuminoid to Tribolium castaneum Telomerase Enzyme. Research Journal of Pharmacy and Technology, 16(10), 4817-4824. https://doi.org/10.52711/0974-360X.2023.00781

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title = "DFT and Molecular Docking Investigations Curcuminoid to Tribolium castaneum Telomerase Enzyme",

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.",

keywords = "Curcuminoid, Docking, HOMO-LUMO, Inhibitor, Telomerase",

author = "Maahury, {Mirella F.} and Sohilait, {Mario R.} and Martoprawiro, {Muhamad A.} and Kharisma, {Viol D.} and Priscilla Listiyani and Ansori, {Arif N.M.} and Utami, {Santika L.} and Nugraha, {Alexander P.} and Imam Rosadi and Mandeli, {Riso S.} and Ghiffari, {Muhammad A.} and Albari, {Muhammad T.} and Ghiffari, {Muhammad R.} and Rahadian Zainul",

year = "2023",

month = oct,

doi = "10.52711/0974-360X.2023.00781",

language = "English",

volume = "16",

pages = "4817--4824",

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Maahury, MF, Sohilait, MR, Martoprawiro, MA, Kharisma, VD, Listiyani, P, Ansori, ANM, Utami, SL, Nugraha, AP, Rosadi, I, Mandeli, RS, Ghiffari, MA, Albari, MT, Ghiffari, MR & Zainul, R 2023, 'DFT and Molecular Docking Investigations Curcuminoid to Tribolium castaneum Telomerase Enzyme', Research Journal of Pharmacy and Technology, vol. 16, no. 10, pp. 4817-4824. https://doi.org/10.52711/0974-360X.2023.00781

TY - JOUR

T1 - DFT and Molecular Docking Investigations Curcuminoid to Tribolium castaneum Telomerase Enzyme

AU - Maahury, Mirella F.

AU - Sohilait, Mario R.

AU - Martoprawiro, Muhamad A.

AU - Kharisma, Viol D.

AU - Listiyani, Priscilla

AU - Ansori, Arif N.M.

AU - Utami, Santika L.

AU - Nugraha, Alexander P.

AU - Rosadi, Imam

AU - Mandeli, Riso S.

AU - Ghiffari, Muhammad A.

AU - Albari, Muhammad T.

AU - Ghiffari, Muhammad R.

AU - Zainul, Rahadian

PY - 2023/10

Y1 - 2023/10

N2 - 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.

AB - 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.

KW - Curcuminoid

KW - Docking

KW - HOMO-LUMO

KW - Inhibitor

KW - Telomerase

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U2 - 10.52711/0974-360X.2023.00781

DO - 10.52711/0974-360X.2023.00781

M3 - Article

AN - SCOPUS:85176259554

SN - 0974-3618

VL - 16

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EP - 4824

JO - Research Journal of Pharmacy and Technology

JF - Research Journal of Pharmacy and Technology

IS - 10

ER -

DFT and Molecular Docking Investigations Curcuminoid to Tribolium castaneum Telomerase Enzyme

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Keywords

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