In silico exploration of cyclooxygenase inhibitory activity of natural compounds found in Myrica nagi using LC-MS

In silico exploration of cyclooxygenase inhibitory activity of natural compounds found in Myrica nagi using LC-MS

The process of inflammation is associated with several disorders such as cardiovascular disease, cancer and arthritis. Cyclooxygenase (COX) receptors play an important role in inflammation. COX-2 is an endogenous enzyme which catalyses and converts arachidonic acid to prostaglandins and thromboxanes...

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Bibliographic Details
Published in:Symbiosis (Philadelphia, Pa.) Vol. 70; no. 1-3; pp. 169 - 178
Main Authors: Middha, Sushil Kumar, Goyal, Arvind Kumar, Bhardwaj, Ankit, Kamal, Raj, Lokesh, Prakash, Prashanth, Hoskote Panditharadhya, Wadhwa, Gulshan, Usha, Talambedu
Format: Journal Article
Language:English
Published: Dordrecht Springer Netherlands 01-11-2016
Springer Nature B.V
Subjects:
Arachidonic acid
Arthritis
Binding sites
Biomedical and Life Sciences
Cancer
Celecoxib
Cyclooxygenase-2
Developmental Biology
Drug development
Ecology
Energy
Evolutionary Biology
Inflammation
Life Sciences
Liquid chromatography
Microbiology
Myrica
Plant Sciences
Prostaglandins
Thermodynamics
Thromboxanes
Cyclooxygenase (COX)
Flavonoids
Inflammation
Binding energy
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Summary:The process of inflammation is associated with several disorders such as cardiovascular disease, cancer and arthritis. Cyclooxygenase (COX) receptors play an important role in inflammation. COX-2 is an endogenous enzyme which catalyses and converts arachidonic acid to prostaglandins and thromboxanes. The prediction of the docking of small molecules at the active site, i.e. receptor binding site, and the projection of the binding affinity of the complex is a crucial part of computer-aided drug design. The current study evaluates the COX-2 inhibitory activity of compounds detected in Myrica nagi, an actinorhizal plant, using an in-silico approach. Liquid chromatography (LC-MS) studies of M. nagi leaf extract revealed the presence of 21 compounds. The known COX-2 inhibitor Celecoxib was used as reference. Silico docking studies were carried out using iGemdock and verified by discovery studio and autodock software. Three important parameters—binding energy, inhibition constant and intermolecular energy—were determined. The results showed that all selected compounds showed binding energies between −28.19 kcal/mol to −63.13 kcal/mol in iGEMDOCK. Myricetin (−63.13 kcal/mol) showed the best binding energy compared with the Celecoxib reference (−62.35 kcal/mol). Discovery studio and autodock also calculated the same patterns of binding energy. All selected compounds displayed COX inhibitory activity, probably due to their structural parameters. These molecular docking analyses may lead to the further development of potent COX inhibitors for the treatment of inflammation.
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ISSN:0334-5114
1878-7665
DOI:10.1007/s13199-016-0417-8