Nitric oxide inhibitory potential of Curcuma angustifolia Roxb. essential oil: An in silico and in vitro analysis

Ayushman Gadnayak; Ananya Nayak; Sudipta Jena; Ambika Sahoo; Pratap Chandra Panda; Asit Ray; Sanghamitra Nayak

doi:10.14719/pst.3410

Authors

Ayushman Gadnayak Centre for Biotechnology, Siksha ‘O’ Anusandhan (Deemed to be University), Bhubaneswar-751 003, India https://orcid.org/0000-0003-1660-432X
Ananya Nayak Centre for Biotechnology, Siksha ‘O’ Anusandhan (Deemed to be University), Bhubaneswar-751 003, India https://orcid.org/0000-0001-5557-9927
Sudipta Jena Centre for Biotechnology, Siksha ‘O’ Anusandhan (Deemed to be University), Bhubaneswar-751 003, India https://orcid.org/0000-0003-4770-6185
Ambika Sahoo Centre for Biotechnology, Siksha ‘O’ Anusandhan (Deemed to be University), Bhubaneswar-751 003, India https://orcid.org/0000-0002-5016-3735
Pratap Chandra Panda Centre for Biotechnology, Siksha ‘O’ Anusandhan (Deemed to be University), Bhubaneswar-751 003, India https://orcid.org/0000-0002-4902-7453
Asit Ray Centre for Biotechnology, Siksha ‘O’ Anusandhan (Deemed to be University), Bhubaneswar-751 003, India https://orcid.org/0000-0002-6111-9529
Sanghamitra Nayak Centre for Biotechnology, Siksha ‘O’ Anusandhan (Deemed to be University), Bhubaneswar-751 003, India https://orcid.org/0000-0001-9038-261X

DOI:

https://doi.org/10.14719/pst.3410

Keywords:

Anti-inflammatory, Curcuma angustifolia, essential oil, in vitro analysis, iNOS, molecular docking, MD simulation, NO, RAW 264.7

Abstract

The essential oil (EO) derived from Curcuma angustifolia Roxb. has gained significant interest in traditional medicine, specifically for its potential as a therapeutic agent for inflammatory disorders. Our study aimed to identify the chemical constituents of C. angustifolia EO, investigate its anti-inflammatory effects in lipopolysaccharide (LPS)-treated RAW 264.7 cells and explore potential nitric oxide (NO) inhibitors through in silico based studies. The essential oil obtained through hydro-distillation underwent analysis via gas chromatography-mass spectrometry (GC-MS). The major constituents were identified as velleral (17.82 %), germacrone (12.91 %), cryptomerione (11.52 %), curzerene (5.66 %) and ?-elemene (4.09 %). The EO demonstrated non-toxicity up to a concentration of 50 µg/mL, maintaining over 70 % viability in RAW 264.7 cells. At a concentration of 25 µg/mL, treatment with C. angustifolia EO exhibited significant anti-inflammatory properties, leading to a 66 % decrease in LPS-induced NO production. Inducible nitric oxide synthase (iNOS) crystal structures were sourced from the RCSB database. Compounds identified through GC-MS analysis were retrieved from PubChem, docked by the molecular-docking process and tested for drug-likeness properties. The compounds such as velleral (-5.8 kcal/mol), germacrone (-5.4 kcal/mol), neocurdione (-5.2 kcal/mol) and ?-cadinene (-5.2 kcal/mol) exhibited the highest binding-affinity with iNOS. Molecular dynamics simulation (MDS) showed that the interaction of these 4 phyto-compounds was stable with the active site residues. Important bonds identified in the initial ligand-docked compounds persisted unaltered throughout the MDS. The present work with in vitro and in silico studies revealed that C. angustifolia EO could be a potential anti-inflammatory agent, thus necessitating further in vivo studies to develop promising therapeutic agents in the treatment of inflammation.

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