MOLECULAR DOCKING OF CYMBOPOGON CITRATUS EXTRACTS AS POTENCY FOR DRUG FORMULATION TARGETING FUNGAL SPECIES CAUSING ONYCHOMYCOSIS IN BENUE STATE, NIGERIA
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Tyona Ngodoo Magdalene*
Onychomycosis is a fungal infection of the nails, characterized by thickening, discoloration, and brittleness. It is caused by dermatophytes, non-dermatophyte molds, and yeasts and poses a significant public health challenge, particularly in tropical regions like Nigeria. Current antifungal treatments often show inconsistent efficacy, prompting the search for alternative therapies. This study explores the potential of Cymbopogon citratus (lemongrass) extracts as antifungal agents targeting key enzymes involved in fungal pathogenesis in onychomycosis in Benue State, Nigeria. Using ethical approval and rigorous laboratory protocols, fungal samples were cultured, and the Squalene Epoxidase (SQLE) gene was identified. Phytoconstituents in C. citratus extracts were analyzed via Gas Chromatography-Mass Spectrometry. Molecular docking using the Schrodinger Glide protocol predicted interactions with SQLE, a critical enzyme for fungal ergosterol biosynthesis. Dodecanoic acid-1,2,3-propane showed the highest docking score (-65.13 kcal/mol) and a molecular weight of 638 g/mol, outperforming terbinafine (-64.39 kcal/mol, 327.9 g/mol). The compounds exhibited strong binding to SQLE, suggesting a mechanism for disrupting fungal membrane synthesis. These findings emphasize the integration of computational predictions with in vitro studies in developing effective treatments for onychomycosis, addressing a significant medical need locally and globally.
Ali, M. M., Yusuf, M. A., & Abdalaziz, M. N. (2017). GC-MS analysis and antimicrobial screening of essential oil from lemongrass (Cymbopogon citratus). Int. J. Pharm. Chem, 3(6), 72–76.
Barcellos, M. P., Santos, C. B. R., Federico, L. B., Almeida, P. F. de, da Silva, C. H. T. de P., & Taft, C. A. (2019). Pharmacophore and structure-based drug design, molecular dynamics and admet/tox studies to design novel potential pad4 inhibitors. Journal of Biomolecular Structure and Dynamics, 37(4), 966–981.
Biswal, A., Venkataraghavan, R., & Pazhamalai, V. (2019). Molecular docking of various bioactive compounds from essential oil of Trachyaspermum ammi against the fungal enzyme Candidapepsin-1. Journal of Applied Pharmaceutical Science, 9(5), 21–32.
Chen, G., Huang, B. X., & Guo, M. (2018). Current advances in screening for bioactive components from medicinal plants by affinity ultrafiltration mass spectrometry. Phytochemical Analysis, 29(4), 375–386.
Dorfmueller, H. C., Ferenbach, A. T., Borodkin, V. S., & van Aalten, D. M. F. (2014). A structural and biochemical model of processive chitin synthesis. Journal of Biological Chemistry, 289(33), 23020–23028.
Edwin, M. S., Leornard, G., & Elijah, G. (2012). Isolation and Identification of essential oil from Cymbopogon Citratus (Stapf) using GC-MS and FTIR. Chemistry and Material Research, 2(4), 13–22.
Gadea, Munera, Nozal, & Ballesteros. (2017). Recent advances in the molecular docking approach for the discovery of new generation antifungals. Expert Opinion on Drug Discovery, 12(6).
Gupta, & Simpson. (2019). Medical management of onychomycosis: a review. Journal of Fungi, 5(2).
Hamed Khater, M., & Khattab, F. M. (2020). Combined long-pulsed Nd-Yag laser and itraconazole versus itraconazole alone in the treatment of onychomycosis nails. Journal of Dermatological Treatment, 31(4), 406–409.
Hanaa, A. R. M., Sallam, Y. I., El-Leithy, A. S., & Aly, S. E. (2012). Lemongrass (Cymbopogon citratus) essential oil as affected by drying methods. Annals of Agricultural Sciences, 57(2), 113–116.
Hanif, M. A., Bhatti, H. N., Jamil, M. S., Anjum, R. S., Jamil, A., & Khan, M. M. (2010). Antibacterial and antifungal activities of essential oils extracted from medicinal plants using CO2 supercritical fluid extraction technology. Asian Journal of Chemistry, 22(10), 7787.
Huttlin, E. L., Bruckner, R. J., Paulo, J. A., Cannon, J. R., Ting, L., Baltier, K., Colby, G., Gebreab, F., Gygi, M. P., & Parzen, H. (2017). Architecture of the human interactome defines protein communities and disease networks. Nature, 545(7655), 505–509.
Jorgensen, W. L. (1991). Rusting of the lock and key model for protein-ligand binding. Science, 254(5034), 954–955.
Kitchen, D. B., Decornez, H., Furr, J. R., & Bajorath, J. (2004). Docking and scoring in virtual screening for drug discovery: methods and applications. Nature Reviews Drug Discovery, 3(11), 935–949.
Kpoviessi, S., Bero, J., Agbani, P., Gbaguidi, F., Kpadonou-Kpoviessi, B., Sinsin, B., Accrombessi, G., Frédérich, M., Moudachirou, M., & Quetin-Leclercq, J. (2014). Chemical composition, cytotoxicity and in vitro antitrypanosomal and antiplasmodial activity of the essential oils of four Cymbopogon species from Benin. Journal of Ethnopharmacology, 151(1), 652–659.
Kumar, S., Stecher, G., Li, M., Knyaz, C., & Tamura, K. (2018). MEGA X: molecular evolutionary genetics analysis across computing platforms. Molecular Biology and Evolution, 35(6), 1547–1549.
Kushwaha, A., Shivakumar, H. N., & Murthy, S. N. (2016). Iontophoresis for drug delivery into the nail apparatus: exploring hyponychium as the site of delivery. Drug Development and Industrial Pharmacy, 42(10), 1678–1682.
Lachenmeier, D. W. (2008). Safety evaluation of topical applications of ethanol on the skin and inside the oral cavity. Journal of Occupational Medicine and Toxicology, 3, 1–16.
Maqbul, M. S., Saeed, M. B., Elsaadani, M. E. A. E., Elnair, S. I. S., Khan, A. A., Iqubal, S. M. S., & Rahman, A. (2022). GC-MS Analysis with Antimicrobial Activity Study of Cymbopogon Citratus Leaves Essential Oil Towards the Multi-Drug Resistant Nosocomial Clinical Isolates of Proteus Vulgaris.
Morgado, L. F., Trávolo, A. R. F., Muehlmann, L. A., Narcizo, P. S., Nunes, R. B., Pereira, P. A. G., Py-Daniel, K. R., Jiang, C.-S., Gu, J., & Azevedo, R. B. (2017). Photodynamic Therapy treatment of onychomycosis with Aluminium-Phthalocyanine Chloride nanoemulsions: A proof of concept clinical trial. Journal of Photochemistry and Photobiology B: Biology, 173, 266–270.
Mulabagal, V., & Calderón, A. I. (2010). Development of an ultrafiltration-liquid chromatography/mass spectrometry (UF-LC/MS) based ligand-binding assay and an LC/MS based functional assay for Mycobacterium tuberculosis shikimate kinase. Analytical Chemistry, 82(9), 3616–3621.
Omar, H. S., Abd El-Rahman, S. N., AlGhannam, S. M., Reyad, N. E.-H. A., & Sedeek, M. S. (2021). Antifungal evaluation and molecular docking studies of Olea europaea leaf extract, Thymus vulgaris and Boswellia carteri essential oil as prospective fungal inhibitor candidates. Molecules, 26(20), 6118.
Pereira, F., & Aires-de-Sousa, J. (2018). Computational methodologies in the exploration of marine natural product leads. Marine Drugs, 16(7), 236.
Sharma, A. D., & Kaur, I. (2022). Essential oil from Cymbopogon citratus exhibits “anti-aspergillosis” potential: in-silico molecular docking and in vitro studies. Bulletin of the National Research Centre, 46(1), 23.
Singh, P., Kumari, K., Awasthi, S. K., & Chandra, R. (2016). Virtual screening and docking studies of synthesized chalcones: potent anti-malarial drug. Int J Drug Dev Res, 8, 49–56.
Suresh, P. S., Kumar, A., Kumar, R., & Singh, V. P. (2008). An Insilco approach to bioremediation: Laccase as a case study. Journal of Molecular Graphics and Modelling, 26(5), 845–849.
Wang, Y., Zhao, Y., Liu, X., Li, J., Zhang, J., & Liu, D. (2022). Chemical constituents and pharmacological activities of medicinal plants from Rosa genus. Chinese Herbal Medicines, 14(2), 187–209.
