Journal
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
Volume 40, Issue 6, Pages 2785-2796Publisher
TAYLOR & FRANCIS INC
DOI: 10.1080/07391102.2020.1848635
Keywords
5-LOX; vasicine; vasicinone; deoxyvasicine; Zileuton; anti-inflammatory
Categories
Funding
- UGC-SAP-DRS
- UGC-BSR
- DBT-BIF
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Inflammation plays a crucial role in respiratory diseases. The alkaloids vasicine, vasicinone, and deoxyvasicine from Adhatoda vasica have bronchodilatory activity. The study found that vasicinone has potential as a competitive inhibitor, while vasicine and deoxyvasicine may act as allosteric inhibitors. These alkaloids could be potential leads for designing novel 5-LOX inhibitors.
Inflammation plays a major role in the onset and progression of many diseases related to the respiratory system. Cysteinyl leukotrienes, the products of 5-LOX are a potent bronchoconstrictor. Vasicine, vasicinone and deoxyvasicine are the pyrroquinazoline alkaloids of Adhatoda vasica that are well known for their bronchodilatory activity. The current investigation evaluates the 5-LOX inhibitory potential of these alkaloids. Molecular docking results indicated that these alkaloids have similar binding energy as that of Zileuton, a commercial drug. Analysis of the molecular dynamics simulations, the binding free energy derived from MM-PBSA and interaction entropy indicated that vasicinone (-8.33 kcal/mol) exhibited a binding free energy comparable to that of Zileuton (-8.52 kcal/mol). The in-vitro results indicate the potential of vasicinone as a competitive inhibitor, while the in-silico results highlighted the potential of vasicine and deoxyvasicine as allosteric inhibitors. A possible mechanism behind the activity exhibited by the plant was also determined, which emphasized the potential of these alkaloids as leads for the design of novel 5-LOX inhibitors
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