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Molecular Docking and Chemical Analysis of Alcohol Compounds (C16-C20) Bound to InhA Receptors as Mycobactericidal Candidates

1Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University, Indonesia

2Biotechnology Research Center, Indonesian Institute of Sciences, Indonesia

Received: 24 Oct 2019; Revised: 6 Apr 2020; Accepted: 7 Apr 2020; Published: 31 May 2020.
Open Access Copyright 2020 Jurnal Kimia Sains dan Aplikasi under

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Tuberculosis (TB) is an infectious disease caused by a bacterium called Mycobacterium tuberculosis. TB infection spreads through the air and is more likely when using inappropriate disinfectants in medical and laboratory equipment related to TB research. Appropriate disinfectants used for laboratory equipment can reduce the risk of TB disease transmission. Alcohol compound is a common disinfectant with broad-spectrum activity against microbes, viruses, and fungi. Molecular Docking can be applied to support virtual receptor-ligand screening in finding the right mycobactericidal agent as a disinfectant candidate from the alcohol group. Based on docking analysis, octadecanol (C18) has potential as a mycobactericidal agent with InhA as its specific receptor. Gibbs (ΔG) free energy obtained by octadecanol (C18) and InhA is -4.9 kcal/mol.
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Keywords: tuberculosis; molecular docking; octadecanol (C18); InhA
Funding: Diponegoro University; Indonesian Institute of Sciences

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