Molecular Docking Suggests the Targets of Anti-Mycobacterial Natural Products
Abstract
:1. Introduction
2. Results
3. Discussion
4. Materials and Methods
4.1. Selected Anti-Tubercular Natural Products
4.2. Ligand and Protein Selection
4.3. Physicochemical and Structural Properties
4.4. Docking
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
Sample Availability
References
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Plant Names | Active Phytomolecules | MIC (μg/mL) | References |
---|---|---|---|
Andrographis paniculata | Andrographolide | - | [19,20] |
Aristolochia brevipes Benth. | 6α-7-Dehydro-N-formyl-nornantenine | >50 a,b,d | [21] |
N-Formylnornantenine | >50 a,b,d | ||
Aristolactam I | 12.5–25 a,b,d | ||
Aristolochia taliscana Hook and Arn. | Licarin A | 3.12–25 a,b,d | [22] |
Licarin B | 12.5–5 a,b,d | ||
Eupomatenoid-7 | 6.25–50 a,b,d | ||
Aristolochia elegans Mast. | Fargesin | 12–50 a,b,d | [23] |
(8R,8’R,9R)-Cubebin or α-Cubebin | 50–100 a,b,d | ||
Artemisia capillaris Thunb. | Ursolic acid | 12.5–50 a,b,c,d | [24,25] |
Hydroquinone | 12.5–25 a,b,c,d | [25] | |
Azorella compacta Phil., A. madreporica Clos. | Azorellanol | 12.5 b,d | [26] |
Mulin-11,13-dien-20-oic acid | 25–50 b,d | ||
Mulinol | 12.5–25 b,d | ||
Beilschmiedia tsangii Merr. | Beilschmin A | 2.5 d | [27] |
Blepharodon nitidum (Vell.) J.F. Macbr. | 25-Hydroperoxycycloart-23-en-3β-ol | 25 b | [28] |
Citrullus colocynthis (L.) Schrad. | Cucurbitacin-E-2-o-β-d-glucopyranoside | 25–62.5 a,b,c,d | [29] |
Clavija procera B. Ståhl | Aegicerin | 1.6–3.12 a,b,d | [30] |
Curcuma longa L. | Curcumin | 100 d | [31] |
Demethoxycurcumin | 50 d | ||
Bisdemethoxycurcumin | 25 d | ||
Diospyros anisandra S.F. Blake | Plumbagin | 1.5–62.5 b,c,d | [32,33] |
Maritinone or 8,8′-Biplumbagin | 3.12 b,d | [32] | |
3,3′-Biplumbagin | 3.12 b,d | ||
Diospyros montana | Diospyrin | 8–250 b,c,d | [33,34] |
Euclea natalensis A. DC. | 7-Methyljuglone | 0.5–1.25 a,b,d | [34] |
Mamegakinone | 100 d | [35] | |
Isodiospyrin | 10 d | ||
Neodiospyrin | 10 d | ||
Shinanolone | 100 d | ||
Ferula communis Linn. | Ferulenol | 1.25 c | [36] |
Feniculum vulgare Mill. | 5-Hydroxy-furanocoumarin or bergaptol | 100–200 b | [37] |
Juniperus communis subsp. communis var. communis L. | Totarol | 2–25 a,c,d | [38] |
Ferruginol | 5 c | [39] | |
Sandaracopimeric acid | 30 c | ||
4-Epiabietol | 60 c | ||
Justicia adhatoda L. or Adhatoda vesica | Vasicine | 200 d | |
Kaempferia galangal L. | Ethyl-p-methoxycinnamate | 50–100 b,d | [40] |
Lantana hispida Kunth | Oleanolic acid | 25–100 a,b,c,d | [24,41] |
Larrea tridentata Coville | Dihydroguaiaretic acid | 12–50 b,d | [42] |
4-Epi-larreatricin | 25–50 b,d | ||
Plectranthus grandidentatus Gurke | Abietane | 3.12–25 b,d | [43] |
Plumeria bicolor Ruiz and Pav. | Plumericin | 1.5–2 b,d | [44] |
Isoplumericin | 2–2.5 b,d | ||
Struthanthus concinnus | Obtusifoliol | 50 d | [45] |
Tabernemontana elegans Stapf. or Tiliacora triandra | Tiliacorinine | 3.12–6.25 b,d | [46] |
2′-Nortiliacorinine | 1.5–6.25 b,d | ||
13′-Bromotiliacorinine | 1.5–6.25 b,d | ||
Ventilago madraspatana | Emodin | 4–128 b,c | [33] |
Vetiveria zizanioides | α-Curcumene | 31.25–125 a,b,c | [47] |
Valencene | 62.5–250 a,b,c | ||
Selina-3,7(11)-diene |
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Baptista, R.; Bhowmick, S.; Shen, J.; Mur, L.A.J. Molecular Docking Suggests the Targets of Anti-Mycobacterial Natural Products. Molecules 2021, 26, 475. https://doi.org/10.3390/molecules26020475
Baptista R, Bhowmick S, Shen J, Mur LAJ. Molecular Docking Suggests the Targets of Anti-Mycobacterial Natural Products. Molecules. 2021; 26(2):475. https://doi.org/10.3390/molecules26020475
Chicago/Turabian StyleBaptista, Rafael, Sumana Bhowmick, Jianying Shen, and Luis A. J. Mur. 2021. "Molecular Docking Suggests the Targets of Anti-Mycobacterial Natural Products" Molecules 26, no. 2: 475. https://doi.org/10.3390/molecules26020475