Evaluation of the Antifungal, Antioxidant, and Anti-Diabetic Potential of the Essential Oil of Curcuma longa Leaves from the North-Western Himalayas by In Vitro and In Silico Analysis

Nitin Sharma; Nidhi Gupta; Raha Orfali; Vikas Kumar; Chirag N Patel; Jiangnan Peng; Shagufta Perveen

doi:10.3390/molecules27227664

Evaluation of the Antifungal, Antioxidant, and Anti-Diabetic Potential of the Essential Oil of Curcuma longa Leaves from the North-Western Himalayas by In Vitro and In Silico Analysis

Molecules. 2022 Nov 8;27(22):7664. doi: 10.3390/molecules27227664.

Authors

Nitin Sharma¹, Nidhi Gupta¹, Raha Orfali², Vikas Kumar³, Chirag N Patel⁴, Jiangnan Peng⁵, Shagufta Perveen⁵

Affiliations

¹ Department of Biotechnology, Chandigarh College of Technology, CGC, Landran, Mohali 140307, India.
² Department of Pharmacognosy, College of Pharmacy, King Saud University, Riyadh 11495, Saudi Arabia.
³ University Institute of Biotechnology, Chandigarh University, Gharuan, Mohali 140413, India.
⁴ Department of Botany, Bioinformatics, and Climatic Change Impacts Management, School of Sciences, Gujarat University, Ahmedabad 380009, India.
⁵ Department of Medicinal, School of Computer, Mathematical and Natural Sciences, Morgan State University, Baltimore, MD 21251, USA.

Abstract

Essential oils (EOs) have gained immense popularity due to considerable interest in the health, food, and pharmaceutical industries. The present study aimed to evaluate the antimicrobial and antioxidant activity and the anti-diabetic potential of Curcuma longa leaf (CLO) essential oil. Further, major phytocompounds of CLO were analyzed for their in-silico interactions with antifungal, antioxidant, and anti-diabetic proteins. CLO was found to have a strong antifungal activity against the tested Candida species with zone of inhibition (ZOI)-11.5 ± 0.71 mm to 13 ± 1.41 mm and minimum inhibitory concentration (MIC) was 0.63%. CLO also showed antioxidant activity, with IC₅₀ values of 5.85 ± 1.61 µg/mL using 2,2-diphenyl-1-picrylhydrazyl (DPPH) scavenging assay and 32.92 ± 0.64 µM using ferric reducing antioxidant power (FRAP) assay. CLO also showed anti-diabetic activity with an IC₅₀ of 43.06 ± 1.24 µg/mL as compared to metformin (half maximal inhibitory concentration, IC₅₀-16.503 ± 0.66 µg/mL). Gas chromatography-mass spectrometry (GC-MS) analysis of CLO showed the presence of (-)-zingiberene (17.84%); 3,7-cyclodecadien-1-one, 3,7-dimethyl-10-(1-methylethylidene)-(15.31%); cyclohexene, 4-methyl-3-(1-methylethylidene) (12.47%); and (+)-4-Carene (11.89%) as major phytocompounds. Molecular docking of these compounds with antifungal proteins (cytochrome P450 14 alpha-sterol demethylase, PDB ID: 1EA1, and N-myristoyl transferase, PDB ID: 1IYL), antioxidant (human peroxiredoxin 5, PDB ID: 1HD2), and anti-diabetic proteins (human pancreatic alpha-amylase, PDB ID: 1HNY) showed strong binding of 3,7-cyclodecadien-1-one with all the selected protein targets. Furthermore, molecular dynamics (MD) simulations for a 100 ns time scale revealed that most of the key contacts of target proteins were retained throughout the simulation trajectories. Binding free energy calculations using molecular mechanics generalized born surface area (MM/GBSA), and drug-likeness and toxicity analysis also proved the potential for 3,7-cyclodecadien-1-one, 3,7-dimethyl-10-(1-methylethylidene) to replace toxic synthetic drugs and act as natural antioxidants.

Keywords: Curcuma longa; GC–MS; MD simulations; MM-GBSA; anti-diabetic; antifungal; antioxidant; essential oil; molecular docking; toxicity.

MeSH terms

Antifungal Agents / chemistry
Antioxidants / chemistry
Curcuma
Humans
Molecular Docking Simulation
Oils, Volatile* / chemistry
Plant Leaves / chemistry

Substances

Oils, Volatile
Antioxidants
Antifungal Agents

Grants and funding

The authors extend their appreciation to the Researcher Supporting Project number (RSP2022R431), King Saud University, Riyadh, Saudi Arabia, for funding this research work.