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Quantitative structure-activity relationship (QSAR) and molecular docking of xanthone derivatives as anti-tuberculosis agents.

Authors
  • Yuanita, Emmy1
  • Sudirman,1
  • Dharmayani, Ni Komang Tri1
  • Ulfa, Maria1
  • Syahri, Jufrizal2
  • 1 Department of Chemistry, Universitas Mataram, Majapahit Street 62, Mataram 83236, Indonesia. , (Indonesia)
  • 2 Department of Chemistry, Universitas Muhammadiyah Riau, Tuanku Tambusai Street, Pekanbaru, Indonesia. , (Indonesia)
Type
Published Article
Journal
Journal of clinical tuberculosis and other mycobacterial diseases
Publication Date
Dec 01, 2020
Volume
21
Pages
100203–100203
Identifiers
DOI: 10.1016/j.jctube.2020.100203
PMID: 33294629
Source
Medline
Keywords
Language
English
License
Unknown

Abstract

Quantitative structure-activity relationship (QSAR) and molecular docking approach were carried out to design novel anti-tuberculosis agents based on xanthone derivatives. QSAR designed new compounds were calculated by Austin Model 1 (AM1) methods and analysis of multi-linear regression (MLR). The result showed that the best model as follows: Log IC50 = 3.113 + 11.627 qC1 + 15.955 qC4 + 11.702 qC9, this result has appropriate some statistical parameters (PRESS = 2.11, r2 = 0.730, SEE = 0. 3545, R = 0.6827, FCal/FTab = 4.68), and being used to design a potential anti-tuberculosis drugs with substituted amide, sulfoxide, and carboxylate group xanthone scaffold by a number of their inhibitory concentration (IC50). The mechanism action of sulfonamide substituted on the xanthone scaffold as anti-tuberculosis was carried out using molecular docking. Docking inhibition studies were carried out on MTB C171Q receptor (4C6X.pdb) as KasA inhibitors using by the discovery studio. Based on the binding interaction showed, the sulfonamide substituted xanthone has potential being the anti-tuberculosis drugs by KasA inhibitor for target drug activity. © 2020 The Author(s).

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