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<strong>Anti-tuberculosis potential of bruceine: An in silico approach</strong>

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Title Statement <strong>Anti-tuberculosis potential of bruceine: An in silico approach</strong>
 
Added Entry - Uncontrolled Name Harichandran, G ; Department of Polymer Science, University of Madras, Guindy Campus, Chennai-600 025, Tamil Nadu, India
Akshata, C R ; Department of Polymer Science, University of Madras, Guindy Campus, Chennai-600 025, Tamil Nadu, India
Murugan, E ; Department of Physical Chemistry, University of Madras, Guindy Campus, Chennai- 600 025, Tamil Nadu, India
 
Uncontrolled Index Term Bruceine; Docking; Pantothenate synthetase; Quassinoids; Tuberculosis
 
Summary, etc. <p><span>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.</span></p>
 
Publication, Distribution, Etc. Indian Journal of Chemical Technology (IJCT)
2022-11-22 10:22:41
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/IJCT/article/view/67355
 
Data Source Entry Indian Journal of Chemical Technology (IJCT); ##issue.vol## 29, ##issue.no## 6 (2022): Indian Journal of Chemical Technology
 
Language Note en