Author(s):
Mirella F. Maahury, Mario R. Sohilait, Muhamad A. Martoprawiro, Viol D. Kharisma, Priscilla Listiyani, Arif N. M. Ansori5, 6, Santika L. Utami, Alexander P. Nugraha, Imam Rosadi, Riso S. Mandeli, Muhammad A. Ghiffari, Muhammad T. Albari, Muhammad R. Ghiffari, Rahadian Zainul
Email(s):
rahadianzmsiphd_campbiotics@fmipa.unp.ac.id
DOI:
10.52711/0974-360X.2023.00781 
Address:
Mirella F. Maahury1, Mario R. Sohilait1, Muhamad A. Martoprawiro2, Viol D. Kharisma3,4, Priscilla Listiyani3, Arif N. M. Ansori5,6, Santika L. Utami7, Alexander P. Nugraha8, Imam Rosadi9, Riso S. Mandeli10, Muhammad A. Ghiffari11, Muhammad T. Albari11, Muhammad R. Ghiffari11, Rahadian Zainul12,13*
1Chemistry Department, Faculty Mathematics and Natural Sciences, Universitas Pattimura, Ambon, Indonesia.
2Chemistry Department, Faculty Mathematics and Natural Sciences,Institut Teknologi Bandung, Bandung, Indonesia.
3Division of Molecular Biology and Genetics, Generasi Biologi Indonesia Foundation, Gresik, Indonesia.
4Doctoral Program of Mathematics and Natural Sciences, Faculty of Science and Technology, Universitas Airlangga, Surabaya, Indonesia.
5Doctoral Program of Veterinary Sciences, Faculty of Veterinary Medicine, Universitas Airlangga, Surabaya, Indonesia.
6Uttaranchal Institute of Pharmaceutical Sciences, Uttaranchal University, Dehradun, India.
7Faculty of Biology, Un
Published In:
Volume - 16,
Issue - 10,
Year - 2023
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.
Cite this article:
Mirella F. Maahury, Mario R. Sohilait, Muhamad A. Martoprawiro, Viol D. Kharisma, Priscilla Listiyani, Arif N. M. Ansori5,6, Santika L. Utami, Alexander P. Nugraha, Imam Rosadi, Riso S. Mandeli, Muhammad A. Ghiffari, Muhammad T. Albari, Muhammad R. Ghiffari, Rahadian Zainul. DFT and Molecular Docking Investigations Curcuminoid to Tribolium castaneum Telomerase Enzyme. Research Journal of Pharmacy and Technology 2023; 16(10):4817-4. doi: 10.52711/0974-360X.2023.00781
Cite(Electronic):
Mirella F. Maahury, Mario R. Sohilait, Muhamad A. Martoprawiro, Viol D. Kharisma, Priscilla Listiyani, Arif N. M. Ansori5,6, Santika L. Utami, Alexander P. Nugraha, Imam Rosadi, Riso S. Mandeli, Muhammad A. Ghiffari, Muhammad T. Albari, Muhammad R. Ghiffari, Rahadian Zainul. DFT and Molecular Docking Investigations Curcuminoid to Tribolium castaneum Telomerase Enzyme. Research Journal of Pharmacy and Technology 2023; 16(10):4817-4. doi: 10.52711/0974-360X.2023.00781 Available on: https://rjptonline.org/AbstractView.aspx?PID=2023-16-10-51
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