Virtual Screening and Docking Analysis of Novel Flavonoidanalogues as Antipsoriaticagents
Journal Title: International Journal of Current Research and Review - Year 2018, Vol 10, Issue 3
Abstract
Introduction: Psoriasis is an immune-mediated chronic, inflammatory skin disease characterized by hyper proliferative keratinocytes and their infiltration into the dermis of T cells, dendritic cells, macrophages and neutrophils. There is ample evidence suggesting the key role of dysregulation of immune cells in the skin, particularly T cells, in the pathogenesis of psoriasis. Calcineurin, a calcium and calmodulin dependent serine/threonine protein phosphatase plays a major role in increasing the production of T cells and thus in the development of psoriasis. Flavonoids such as quercetin and kaempferol are known to inhibit development of psoriasis. Objective: We have performed docking of novel designed flavonoid analogues of quercetin and kaempferol to Calcineurin by insilicoanalysis to predict their potential as antipsoriatic candidates. Materials: Eighty analogues each of quercetin and kaempferol were designed using Schrödinger- Maestro 11 and docked with Calcineurin using PyRx software. Results: The best binding affinities (kcal/mol) were predicted for5 quercetin analogues- Q79 (-6.1), Q78, Q77 &Q76 (-5.9) and Q44 (-4.8) and5 kaempferol analogues-K18, K40 &K44 (-7.6), K3, K48 (-7.5). Conclusion: This study using PyRx software strongly supports the importance of computational approach in drug discovery. The short listed novel analogues of quercetin and kaempferol follow Lipinski rule of 5, satisfying basic parameters for drug likeliness. QSAR and pharmacokinetic analysis can be deployed in future, to further characterize them. Eventually, most promising analogues can be synthesized and evaluated to verify their actual antipsoriatic activity.
Authors and Affiliations
Babu Vakil
Keywords
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- EP ID EP533492
- DOI 10.7324/IJCRR.2017.1035
- Views 136
- Downloads 0
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