Evaluation of the Antifungal, Antioxidant, and Anti-Diabetic Potential of the Essential Oil of <i>Curcuma longa</i> Leaves from the North-Western Himalayas by <i>In Vitro</i> and <i>In Silico</i> Analysis
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 <i>Curcuma longa</i> leaf (CLO) essential...
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MDPI AG
2022-11-01
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| author | Nitin Sharma Nidhi Gupta Raha Orfali Vikas Kumar Chirag N. Patel Jiangnan Peng Shagufta Perveen |
| author_facet | Nitin Sharma Nidhi Gupta Raha Orfali Vikas Kumar Chirag N. Patel Jiangnan Peng Shagufta Perveen |
| author_sort | Nitin Sharma |
| collection | DOAJ |
| description | 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 <i>Curcuma longa</i> leaf (CLO) essential oil. Further, major phytocompounds of CLO were analyzed for their <i>in-silico</i> 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 IC<sub>50</sub> 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 IC<sub>50</sub> of 43.06 ± 1.24 µg/mL as compared to metformin (half maximal inhibitory concentration, IC<sub>50</sub>-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. |
| first_indexed | 2024-03-09T18:08:07Z |
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| last_indexed | 2024-03-09T18:08:07Z |
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| spelling | doaj.art-97a631fb2fc24b6d928bb930cd4198f12023-11-24T09:19:01ZengMDPI AGMolecules1420-30492022-11-012722766410.3390/molecules27227664Evaluation of the Antifungal, Antioxidant, and Anti-Diabetic Potential of the Essential Oil of <i>Curcuma longa</i> Leaves from the North-Western Himalayas by <i>In Vitro</i> and <i>In Silico</i> AnalysisNitin Sharma0Nidhi Gupta1Raha Orfali2Vikas Kumar3Chirag N. Patel4Jiangnan Peng5Shagufta Perveen6Department of Biotechnology, Chandigarh College of Technology, CGC, Landran, Mohali 140307, IndiaDepartment of Biotechnology, Chandigarh College of Technology, CGC, Landran, Mohali 140307, IndiaDepartment of Pharmacognosy, College of Pharmacy, King Saud University, Riyadh 11495, Saudi ArabiaUniversity Institute of Biotechnology, Chandigarh University, Gharuan, Mohali 140413, IndiaDepartment of Botany, Bioinformatics, and Climatic Change Impacts Management, School of Sciences, Gujarat University, Ahmedabad 380009, IndiaDepartment of Medicinal, School of Computer, Mathematical and Natural Sciences, Morgan State University, Baltimore, MD 21251, USADepartment of Medicinal, School of Computer, Mathematical and Natural Sciences, Morgan State University, Baltimore, MD 21251, USAEssential 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 <i>Curcuma longa</i> leaf (CLO) essential oil. Further, major phytocompounds of CLO were analyzed for their <i>in-silico</i> 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 IC<sub>50</sub> 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 IC<sub>50</sub> of 43.06 ± 1.24 µg/mL as compared to metformin (half maximal inhibitory concentration, IC<sub>50</sub>-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.https://www.mdpi.com/1420-3049/27/22/7664<i>Curcuma longa</i>essential oilGC–MSantifungalantioxidantanti-diabetic |
| spellingShingle | Nitin Sharma Nidhi Gupta Raha Orfali Vikas Kumar Chirag N. Patel Jiangnan Peng Shagufta Perveen Evaluation of the Antifungal, Antioxidant, and Anti-Diabetic Potential of the Essential Oil of <i>Curcuma longa</i> Leaves from the North-Western Himalayas by <i>In Vitro</i> and <i>In Silico</i> Analysis Molecules <i>Curcuma longa</i> essential oil GC–MS antifungal antioxidant anti-diabetic |
| title | Evaluation of the Antifungal, Antioxidant, and Anti-Diabetic Potential of the Essential Oil of <i>Curcuma longa</i> Leaves from the North-Western Himalayas by <i>In Vitro</i> and <i>In Silico</i> Analysis |
| title_full | Evaluation of the Antifungal, Antioxidant, and Anti-Diabetic Potential of the Essential Oil of <i>Curcuma longa</i> Leaves from the North-Western Himalayas by <i>In Vitro</i> and <i>In Silico</i> Analysis |
| title_fullStr | Evaluation of the Antifungal, Antioxidant, and Anti-Diabetic Potential of the Essential Oil of <i>Curcuma longa</i> Leaves from the North-Western Himalayas by <i>In Vitro</i> and <i>In Silico</i> Analysis |
| title_full_unstemmed | Evaluation of the Antifungal, Antioxidant, and Anti-Diabetic Potential of the Essential Oil of <i>Curcuma longa</i> Leaves from the North-Western Himalayas by <i>In Vitro</i> and <i>In Silico</i> Analysis |
| title_short | Evaluation of the Antifungal, Antioxidant, and Anti-Diabetic Potential of the Essential Oil of <i>Curcuma longa</i> Leaves from the North-Western Himalayas by <i>In Vitro</i> and <i>In Silico</i> Analysis |
| title_sort | evaluation of the antifungal antioxidant and anti diabetic potential of the essential oil of i curcuma longa i leaves from the north western himalayas by i in vitro i and i in silico i analysis |
| topic | <i>Curcuma longa</i> essential oil GC–MS antifungal antioxidant anti-diabetic |
| url | https://www.mdpi.com/1420-3049/27/22/7664 |
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