VIRTUAL SCREENING FOR IDENTIFICATION OF POTENT ANTI-ASTHMATIC COMPOUNDS EXTRACTED FROM THYME PLANT:IN-SILICO APPROACH
Journal Title: Journal of Pharmaceutical and Scientific Innovation - Year 2019, Vol 8, Issue 5
Abstract
Nowadays, asthma is a significant disease in developed and developing countries. Its chronic inflammatory lung disease. It can cause repeated symptoms such as cough, wheezing and difficulty breathing. The protein Interleukin-13 (IL-13) known as a pleiotropic type 2 cytokine that has a role in the pathogenesis of asthma. Thyme (Thymus vulgaris L.) is a name that covers both genus and species were most widely used for many centuries as a culinary herb, flavouring agent and herbal medicine for the treatment of asthma as well as various disorders of the respiratory tract, this plant is indigenous in the Mediterranean region, in Northwest Africa. Objective: In this study, molecular docking-based virtual screening of compounds reported its existence in Thymus vulgaris, were performed against asthma protein IL-13. The active site was determined by Site-Hound-web: server, the amino acids in the binding pocket of 1IJZ protein are Ala: 9, Glu: 12, Glu: 15, Glu: 16, Leu: 13, Asn: 19, Lys: 62, Arg: 65, Met: 66, Gly: 70 and Phe: 70 Results: Free energy of binding (FEB) showed that six compounds Ursolic acid, 6-Hydroxyluteolin, Quercetin, Taxifolin, Genkwanin, Rosmarinic acid showed the best binding affinity (-7.3, -6.3, -6.2, -6.2, -6.2 and -4.6 kcal/mol. In conclusion, this study identifies that the obtained compound present in the Thyme vulgaris responsible for the treatment of asthma. The result will help to use specific compounds that could be an asthma inhibitor among many compounds presented in Thyme vulgaris plant that used as an asthma drug.
Authors and Affiliations
Ashraf Ahmed Ali Abdusalam, Gazala Mohamed Ben-hander
Keywords
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- EP ID EP657835
- DOI 10.7897/2277-4572.085154
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