Abstract Title:

andantioxidant and anti-inflammatory potential of essential oil of(DC.) Stapf. of North-Western Himalaya.

Abstract Source:

J Biomol Struct Dyn. 2021 Nov 17:1-15. Epub 2021 Nov 17. PMID: 34787050

Abstract Author(s):

Deeksha Salaria, Rajan Rolta, Nitin Sharma, Chirag N Patel, Arabinda Ghosh, Kamal Dev, Anuradha Sourirajan, Vikas Kumar

Article Affiliation:

Deeksha Salaria


(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.

Study Type : Animal Study, In Vitro Study

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