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Anti-tuberculosis potential of bruceine: An in silico approach

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Title Anti-tuberculosis potential of bruceine: An in silico approach
 
Creator Akshata, C R
Murugan, E
Harichandran, G
 
Subject Bruceine
Docking
Pantothenate synthetase
Quassinoids
Tuberculosis
 
Description 782-787
Tuberculosis is an infectious disease caused by Mycobacterium tuberculosis. The bacterial enzyme pantothenate synthetase (PS) catalyzes the synthesis of pantothenate, a precursor of coenzyme A. Hence, targeting PS is a potential mechanism in the development of anti-tuberculosis drugs. Bruceine, a highly oxygenated natural quassinoid molecule, is isolated from plants of the Simaroubaceae family. The anti-tuberculosis potential of eleven bruceine (A, B, C, D, E, G, H, I, J, K and L) has been investigated by in silico approach. The molecular docking (AutodockVina) and drug-likeness (Lipinski’s rule of five) analyses identified bruceine D as a potential inhibitor. Further, it has shown six hydrogen bond interactions with the key amino acids residues of the target protein, Tyr82, His135, Lys160 and Asp161. The ring-A and -D has contributed two hydrogen bonds, while one each from ring-C and -E. The results reveal that bruceine D possesses druglikeness property and binding energy of -9.3 kcal/mol. The binding score similar to pantoyl adenylate suggests chemical modifications to enhance the protein inhibition potency. Bruceine D has a great potential to inhibit PS and could contribute to the tuberculosis drug discovery process.
 
Date 2022-11-21T10:36:57Z
2022-11-21T10:36:57Z
2022-11
 
Type Article
 
Identifier 0975-0991 (Online); 0971-457X (Print)
http://nopr.niscpr.res.in/handle/123456789/60860
https://doi.org/10.56042/ijct.v29i6.67355
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJCT Vol.29(6) [November 2022]