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All Journal JURNAL KIMIA SAINTEK DAN PENDIDIKAN
Farhan, Muhammad Rafiq
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Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Materials Science & Nanotechnology

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IN SILICO STUDY OF ELASTASE ENZYME WITH NAPHTHOQUINONE DERIVATIVES AS LIGAND Farhan, Muhammad Rafiq; Alwi, Ratna Surya; Harahap, Mahyuni; Purwandari, Vivi
JURNAL KIMIA SAINTEK DAN PENDIDIKAN Vol. 7 No. 2 (2023): JURNAL KIMIA SAINTEK DAN PENDIDIKAN
Publisher : Program Studi Kimia - Universitas Sari Mutiara Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.51544/kimia.v7i2.4677

Abstract

We simulated 17 molecules classified as Naphthoquinones derivatives with the Enzyme Elastase to observe data regarding energies produced after bonding. These 17 Molecules were Eleutherin, Isoeleutherin, Elacanacin, Eleutherinone, Eleutherol A, Eleutherol B, Eleutherol C, Eleuthinones B, Eleuthinones C, Eleutherine A, Eleutherine B, Eleutherine C, Eleutherine D, Eleutherine E, Eleutherine F, Eleutherine G, Eleucanainones A. To prepare the ligand and protein for docking, we used the Discovery Studio application. For the molecular docking itself, we used the Pyrx application. Regarding interpreting the result, first, we chose the lowest rmsd/ub or rmsd/lb, and then we analyzed the energy result in which the lowest rmsd occurred. The docking results data indicated that all the ligand-enzyme bonding had negative binding affinity energy, but Eleucanainones A produced the lowest energy (Binding Affinity -7.7, mode 1, Rmsd/ub 1.787, Rmsd/lb 3.54), meaning it bound most easily with the enzyme Elastase. This study was only an initial or foundational step and further studies were highly needed for the development of the correlation between the ligands and the enzyme mentioned above.
Co-Authors Alwi, Ratna Surya Harahap, Mahyuni Purwandari, Vivi