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GC-MS based Metabolite profiling, and anti-inflammatory activity of Aqueous extract of Myrica esculenta through In vitro and In-Silico approach.
* 1 , 2 , 3 , 4 , 5 , 3 , 6 , 7 , * 8 , 9 , 10 , 10 , * 11
1  Department of Pharmacology, Universal College of Medical Sciences, Bhairahawa, Rupandehi, Nepal, 32900
2  Department of Pharmacy, Provincial Lumbini Hospital, Butwal, Rupandehi, Nepal
3  Department of Pharmacology, Universal College of Medical Sciences, Bhairahaw, Rupandehi, Nepal, 32900.
4  Research Center, King Fahad Medical City, Riyadh, Saudi Arabia.
5  Immunology Unit, Pathology department, College of Medicine, King Saud University, Riyadh, Kingdom of Saudi Arabia.
6  Biotechnology Department, Faculty of Science and Technology, Shendi University,Shendi 11111, Nher Anile, Sudan.
7  Cardiovascular Research Group, Sharjah Institute for Medical Research, University of Sharjah, Sharjah 27272, UAE
8  School of Biotechnology and Bioinformatics, D Y Patil Deemed to be University, CBD, Belapur, Navi Mumbai, Maharashtra, India
9  Department of Biochemistry, Era’s Lucknow Medical College and Hospital, Era University, Lucknow, Uttar Pradesh, India
10  Department of Biochemistry, Era’s Lucknow Medical College and Hospital, Era University, Lucknow, Uttar Pradesh, India.
11  Research Institute of Paediatrics Children’s Hospital Affiliated to Shandong University (Jinan Children’s Hospital), Jinan, China
Academic Editor: Shaker Mousa (registering DOI)

The present study was to determine the anti-inflammatory activity of aqueous extract of bark and root of Myrica esculenta and their active phytoconstituents through In-Vitro and In-Silico studies. The bioactive phytoconstituent of Myrica esculenta determined by GC-MS spectroscopy techniques. After that total phenolic and flavonoid content of both bark and root extract was determined. Furthermore, In-vitro anti-inflammatory activity was determined in both extracts. The molecular docking analysis determined the binding affinity of bioactive compounds against inflammatory proteins COX-1, COX-2, IL-10, and TNF-α. The present study revealed bark extract of Myrica esculenta has the highest total phenolic and flavonoid content compared with root extract (553.44±18.38mg GAE/g equivalent and 336.02±8.04mg quercetin/g equivalent respectively). Similarly, the bark extract showed good inhibitory activity with 5-LOX and HYA assay (IC50 11.26±3.93 and 21.61±8.27 µg/mL respectively), but in 15-Lox inhibitory assay root extract showed the highest inhibitory activity, IC50 16.95±5.92 µg/mL. The Docking result showed that myrecitin, Arjunolic acid, and myricanone have the highest binding affinity with all inflammatory proteins in respective order: myrecitin>arjunolic acid>celecoxib>myricanone>myricitrin>3-epi-ursonic acid. The MD simulation of COX-1 and myrecitin showed the highest stability and low deviation at 310K through RMSD values (1.07-2.3 Å) as compared with COX-1 and myricitrin (0.193-1.885 Å) and TNF-α and myricanone (1.377 to 3.457Å) respectively when analyzed at 100 ns time frame. Extract and their active constituents showed good anti-inflammatory activity. Further study is essential to define their mechanism of action.

Keywords: Myrica esculenta; In-Vitro; Anti-inflammatory; QSAR analysis; Molecular docking; Lipoxygenase assay.