PMID: J Biomol Struct Dyn. 2021 Nov 17:1-15. Epub 2021 Nov 17. PMID: 34787050 Abstract Title: andantioxidant and anti-inflammatory potential of essential oil of(DC.) Stapf. of North-Western Himalaya. Abstract: (DC.) Stapf is an aromatic perennial herb of Gramineae (Poaceae) family and is known for its application in food and healthcare industry. The present study aimed to evaluate anti-inflammatory and antioxidant potential ofessential oil (CEO) throughandstudies. Chemical characterization of CEO was done using Gas chromatography-mass spectrophotometry (GC-MS) method.antioxidant activity was evaluated by 2,2-diphenyl-1-picrylhydrazyl (DPPH), 2, 2'-azino-bis (3-ethylbenzothiazoline-6-sulfonic acid (ABTS) and ferric ion reducing antioxidant power (FRAP) assays, while egg albumin denaturation method was used to evaluateanti-inflammatory activity of CEO. Molecular docking investigation of major phytocompounds of CEO was done using Autodock vina software against human peroxiredoxin 5 (PDB ID: 1HD2) and human cyclooxygenase 2 (PDB ID: 5IKQ) proteins, which were further analyzed through molecular dynamics (MD) simulation using YASARA. GC-MS analysis of CEO showed the presence of geranial (48%) neral (34.04%),β-myrcene (9.77%), geraniol (1.88%), linalool (0.84%), isogeranial (0.81%), β-caryophyllene (0.80%), D-limonene (0.51%) as major constituents. CEO showed significant antioxidant activity with DPPH (IC-47.53±2.16µg/ml), FRAP (IC-30.7±0.31µM), and ABTS assays (IC-27.87±0.09µg/ml). CEO also exhibited significantanti-inflammatory activity with IC-29.71±1.95µg/ml as compared to that of Diclofenac sodium (IC-36.52±1.95µg/ml). Molecular docking revealed that β-caryophyllene showed considerable binding potential with human peroxiredoxin 5 receptor (-6.0kcal/mol) and human cyclooxygenase 2 receptor (-10.1kcal/mol). Further, MD simulations demonstrated considerable and stable interactions ofβ-caryophyllene with 1HD2 and 5IKQ proteins up to 100ns. Drug-likeness and ADME/T features also showed thatβ-caryophyllene can be used as a potential candidate to replace the synthetic anti-inflammatory drugs with side effects and also act as natural antioxidants.Communicated by Ramaswamy H. Sarma.
read more
read more