DFT and Molecular Docking Investigations Curcuminoid to Tribolium castaneum Telomerase Enzyme-Reference-Cited by-同舟云学术

DFT and Molecular Docking Investigations Curcuminoid to Tribolium castaneum Telomerase Enzyme

Published:2023-10-31 Issue: Volume: Page:4817-4824
ISSN:0974-360X
Container-title:Research Journal of Pharmacy and Technology
language:en
Short-container-title:RJPT

Author:

F. Maahury Mirella¹,R. Sohilait Mario¹,A. Martoprawiro Muhamad²,D. Kharisma Viol³,Listiyani Priscilla⁴,N. M. Ansori Arif⁵,L. Utami Santika⁶,P. Nugraha Alexander⁷,Rosadi Imam⁸,S. Mandeli Riso⁹,A. Ghiffari Muhammad¹⁰,T. Albari Muhammad¹⁰,R. Ghiffari Muhammad¹⁰,Zainul Rahadian¹¹

Affiliation:

1. Chemistry Department, Faculty Mathematics and Natural Sciences, Universitas Pattimura, Ambon, Indonesia.

2. Chemistry Department, Faculty Mathematics and Natural Sciences, Institut Teknologi Bandung, Bandung, Indonesia.

3. Doctoral Program of Mathematics and Natural Sciences, Faculty of Science and Technology, Universitas Airlangga, Surabaya, Indonesia.

4. Division of Molecular Biology and Genetics, Generasi Biologi Indonesia Foundation, Gresik, Indonesia.

5. Uttaranchal Institute of Pharmaceutical Sciences, Uttaranchal University, Dehradun, India.

6. Faculty of Biology, Universitas Gadjah Mada, Yogyakarta, Indonesia.

7. Orthodontics Department, Faculty of Dental Medicine, Universitas Airlangga, Surabaya, Indonesia.

8. Department of Biology, Faculty of Mathematics and Natural Sciences, Mulawarman Univeristy.

9. Environmental Science, Postgraduate Programme, Universitas Negeri Padang, Padang, Indonesia.

10. Department of Informatics Engineering, Faculty of Computer Sciences, Universitas Brawijaya, Malang, Indonesia.

11. Chemistry Department, Universitas Negeri Padang, Padang, Indonesia.

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.

Publisher

A and V Publications

Subject

Pharmacology (medical),Pharmacology, Toxicology and Pharmaceutics (miscellaneous)

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