Eksakta : Berkala Ilmiah Bidang MIPA
Vol. 23 No. 03 (2023): Eksakta : Berkala Ilmiah Bidang MIPA (E-ISSN : 2549-7464)

Computational Calculation and Molecular Docking of Thymol and O-Benzoyl Thymol as Inhibitor TYK2 Enzyme

Mirella Fonda Maahury (Department of Chemistry, Faculty of Mathematics and Natural Science (FMIPA), Universitas Pattimura, Ambon, Indonesia)
Muhammad Daswar A. Baharudin (Department of Chemistry, Faculty of Mathematics and Natural Science (FMIPA), Universitas Pattimura, Ambon, Indonesia)
Rahadian Zainul (Department of Chemistry, Faculty of Mathematics and Natural Science (FMIPA), Universitas Negeri Padang, Padang, Indonesia)
Ahmad Khudzairi Khalid (College of Computing, Informations & Mathematics, University Technology of MARA Johor Branch Pasir Gudang Campus, Johor, Malaysia)
Vikash Jakmola (Uttaranchal Institute of Pharmaceutical Sciences, Uttaranchal University, Dehradun, India)
Maksim Rebezov (Department of Scientific Advisers, V.M. Gorbatov Federal Research Center for Food Systems of Russian Academy of Sciences, Rusia)

Article Info

Publish Date
30 Sep 2023

Abstract

Thymol is the active ingredient in plants from Thymus vulgaris (thymus). The calculations and molecular docking have been done computationally for the thymol and o-benzoyl thymol. This computational calculation aims to obtain a stable structure and electronic properties of thymol and o-benzoyl thymol. The computational analysis used DFT for geometry optimization in the gas phase using B3LYP functional and 3-211G(d) as the basis set. The optimized structure of thymol and o-benzoyl thymol is not planar. The functional benzoyl decreases the bond length, increases the bond angle, and turns the dihedral. The electronic properties, such as atomic charge and density of HOMO-LUMO, show the difference between the two molecules. The optimized structure of thymol and o-benzoyl thymol is used for molecular docking with the TYK2 enzyme (tyrosine kinase). In this research, thymol and o-benzoyl thymol can inhibit TYK2 enzyme with the bond affinity is about -5.909 kcal/mol and -7.456 kcal/mol, respectively, for thymol o-benzoyl thymol. The primary molecular interaction is hydrophobic.

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Journal Info
Eksakta : Berkala Ilmiah Bidang MIPA
Website

Abbrev

eksakta

Publisher

Universitas Negeri Padang

Subject

Agriculture, Biological Sciences & Forestry Astronomy Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Civil Engineering, Building, Construction & Architecture Computer Science & IT Energy Engineering Environmental Science Materials Science & Nanotechnology Mathematics Mechanical Engineering

Description

Eksakta : Berkala Ilmiah Bidang MIPA (E-ISSN : 2549-7464) is an open access journal and peer-reviewed that publishes either original article or reviews. The journal is dedicated towards dissemination of knowledge related to the advancement in scientific research. The prestigious interdisciplinary ...