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. 2020 Nov 16:21:100203.
doi: 10.1016/j.jctube.2020.100203. eCollection 2020 Dec.

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

Emmy Yuanita  1 , Sudirman  1 , Ni Komang Tri Dharmayani  1 , Maria Ulfa  1 , Jufrizal Syahri  2
Affiliations

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

Emmy Yuanita et al. J Clin Tuberc Other Mycobact Dis. .

Erratum in

  • Erratum regarding previously published articles.
    [No authors listed] [No authors listed] J Clin Tuberc Other Mycobact Dis. 2021 May 6;24:100242. doi: 10.1016/j.jctube.2021.100242. eCollection 2021 Aug. J Clin Tuberc Other Mycobact Dis. 2021. PMID: 34095548 Free PMC article.

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.

Keywords: Anti-tuberculosis; Docking; QSAR; Xanthone; kasA inhibitor.

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Figures

Fig. 1
Fig. 1
Plot of prediction versus experiment Chemical shift each method (a) AM1 (b) PM3 (c) HF and (d) DFT.
Fig. 2
Fig. 2
Plot of prediction versus experiment antitubercolosis (Log MIC) of (a) model 1 and (b) model 2.
Fig. 3
Fig. 3
Plot of predicted versus experimental anti-tuberculosis activity values of model 2.
Fig. 4
Fig. 4
Structure of xanthone.
Fig. 5
Fig. 5
2D and 3D predicted binding mode from docking simulation of 18 and 20 into the active site of MTB C171Q (4C6X.pdb).
See this image and copyright information in PMC

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