UNSCREWING THE DHT-BLOCKING PROPERTIES OF Allium cepa EXTRACT: VIRTUAL SCREENING OF ACTIVE COMPOUNDS AGAINST 5-ALPHA REDUCTASE AND EVALUATION OF ADME/T PROPERTIES OF COMPOUNDS
Main Article Content
Abstract
Androgenetic alopecia (AGA) occurs in genetically prone men and women and is defined by a pattern-related, non-scarring shrinkage of the hair follicle. It is estimated that up to 80% of men and 50% of women will be affected by AGA at some stage in their lives. The underlying pathophysiology may be traced back to the enzyme 5-alpha-reductase, which is responsible for conversion of testosterone to dihydrotestosterone (DHT), a more powerful androgen, and its accumulation in hair follicles leads to hair loss. The therapeutic approach for treating AGA mainly relies on the inhibition of 5-alpha-reductase. Allium cepa (onion) extract is in trend as a natural remedy for the treatment of AGA. The study aims at In silico and ADME/T analysis of active compounds present in onion extract against 5-alpha-reductase to evaluate and visualize protein-ligand interaction.
Article Details
![Creative Commons License](http://i.creativecommons.org/l/by-nc-nd/4.0/88x31.png)
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
References
2. Sadick NS, Callender VD, Kircik LH, Kogan S. New Insight Into the Pathophysiology of Hair Loss Trigger a Paradigm Shift in the Treatment Approach. J Drugs Dermatol. 2017 Nov 01;16(11):s135-s140.
3. Marchetti PM, Barth JH. Clinical biochemistry of dihydrotestosterone. Ann Clin Biochem. 2013 Mar;50(Pt 2):95-107.
4. Ustuner ET. Cause of androgenic alopecia: crux of the matter. Plast Reconstr Surg Glob Open. 2013 Nov 7;1(7):e64. doi: 10.1097/GOX.0000000000000005. PMID: 25289259; PMCID: PMC4174066.
5. Arca E, Açikgöz G, Taştan HB, Köse O, Kurumlu Z. An open, randomized, comparative study of oral finasteride and 5% topical minoxidil in male androgenetic alopecia. Dermatology. 2004;209(2):117-25. doi: 10.1159/000079595. PMID: 15316165.
6. Chandrashekar BS, Nandhini T, Vasanth V, Sriram R, Navale S. Topical minoxidil fortified with finasteride: An account of maintenance of hair density after replacing oral finasteride. Indian Dermatol Online J. 2015 Jan-Feb;6(1):17-20. doi: 10.4103/2229-5178.148925. PMID: 25657911; PMCID: PMC4314881.
7. Ganzer CA, Jacobs AR. Emotional Consequences of Finasteride: Fool's Gold. Am J Mens Health. 2018 Jan;12(1):90-95. doi: 10.1177/1557988316631624. Epub 2016 Feb 11. PMID: 26868914; PMCID: PMC5734544.
8. Sharquie KE, Al-Obaidi HK. Onion juice (Allium cepa L.), a new topical treatment for alopecia areata. J Dermatol. 2002 Jun;29(6):343-6. doi: 10.1111/j.1346-8138.2002.tb00277.x. PMID: 12126069.
9. Zhao XX, Lin FJ, Li H, Li HB, Wu DT, Geng F, Ma W, Wang Y, Miao BH, Gan RY. Recent Advances in Bioactive Compounds, Health Functions, and Safety Concerns of Onion (Allium cepa L.). Front Nutr. 2021 Jul 22;8:669805. doi: 10.3389/fnut.2021.669805. PMID: 34368207; PMCID: PMC8339303.
10. Trott, O., & Olson, A. J. (2010). AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading.
11. Dallakyan, Sargis & Olson, Arthur. (2015). Small-Molecule Library Screening by Docking with PyRx. Methods in molecular biology (Clifton, N.J.). 1263. 243-250. 10.1007/978-1-4939-2269-7_19.
12. The PyMOL Molecular Graphics System, Version 1.2r3pre, Schrödinger, LLC.
13. Laskowski R A, Swindells M B (2011). LigPlot+: multiple ligand-protein interaction diagrams for drug discovery. J. Chem. Inf. Model., 51, 2778-2786.
14. Daina, A., Michielin, O. & Zoete, V. SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Sci Rep 7, 42717 (2017). https://doi.org/10.1038/srep42717
15. N M O'Boyle, M Banck, C A James, C Morley, T Vandermeersch, and G R Hutchison. "Open Babel: An open chemical toolbox." J. Cheminf. (2011), 3, 33. DOI:10.1186/1758-2946-3-33
16. Lipinski, C. A., Lombardo, F., Dominy, B. W. & Feeney, P. J. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv. Drug. Deliv. Rev. 46, 3–26 (2001).