Research Journal of Pharmacy and Technology
SCOPUS
  • Year: 2023
  • Volume: 16
  • Issue: 10

DFT and Molecular Docking Investigations Curcuminoid to Tribolium castaneum Telomerase Enzyme

  • Author:
  • 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,*
  • Total Page Count: 8
  • Page Number: 4817 to 4824

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

10Environmental Science, Postgraduate Programme, Universitas Negeri Padang, Padang, Indonesia

11Department of Informatics Engineering, Faculty of Computer Sciences, Universitas Brawijaya, Malang, Indonesia

12Center for Energy and Power Electronics Research (CEPER), Universitas Negeri Padang, Padang, Indonesia

13Chemistry Department, Universitas Negeri Padang, Padang, 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, Universitas Gadjah Mada, Yogyakarta, Indonesia

8Orthodontics Department, Faculty of Dental Medicine, Universitas Airlangga, Surabaya, Indonesia

9Department of Biology, Faculty of Mathematics and Natural Sciences, Mulawarman Univeristy

*Corresponding Author E-mail: rahadianzmsiphd_campbiotics@fmipa.unp.ac.id

Online Published on 01 February, 2024.

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