Molecular docking analysis of six major compounds from sweet basil (Ocimum basilicum L.) extract as potential anti-hypertension therapy

Bayu Cakra Buana, Iksen Iksen, Kasta Gurning

Abstract


Hypertension is an abnormally high blood pressure condition that is the leading cause of preventable cardiovascular disease, chronic kidney disease, and cognitive impairment. In the case of hypertension, repressing the Angiotensin-Converting Enzyme (ACE) expression has been shown to be an effective method of controlling hypertension by inhibiting the conversion of angiotensin I to angiotensin II. Captopril is the most commonly used ACE inhibitor. It simultaneously inhibits the conversion of angiotensin I to the potent vasoconstrictor angiotensin II and the vasodilator peptide bradykinin. Sweet basil (Ocimum basilicum L.) on the other hand, is used in traditional Indian and Chinese medicine to treat a variety of diseases, including hypertension. The study aimed attempts to investigate the potency of 6 major compounds found in sweet basil (Ocimum basilicum L.) extract, as an anti-hypertension therapy. The analysis demonstrates that Ocimum basilicum L., extract is effective as an anti-hypertension therapy because it contains several compounds that may interact with ACE and inhibit its activity. The molecular docking analysis and drug-likeness prediction indicate that camphor could be a potential drug candidate because it does not violate the Lipinski rule, has a high Gastrointestinal (GI) absorption, a high affinity to interact with ACE, and a similar interaction site to the ACE-Captopril interaction.

Keywords: ACE; Holly basil; Hypertension; Molecular docking


Full Text:

PDF

References


Attique, S. A., Hassan, M., Usman, M., Atif, R. M., Mohboob, S., Al-Ghanim, K. A., Bilal, M., & Nawaz, M. Z. (2019). A molecular docking approach to evaluate the pharmacological properties of natural and synthetic treatment candidates for use against hypertension. International Journal of Environmental Research and Public Health, 16(6), 1-17. https://doi.org/10.3390/ijerph16060923

Chen, P., Lee, N. V., Hu, W., Xu, M., Ferre, R. A., Lam, H., Bergqvist, S., Solowiej, J., Diehl, W., He, Y-A., Yu, X., Nagata, A., VanAesdale, T., & Murrray, B. W. (2016). Spectrum and degree of CDK drug interactions predicts clinical performance. Molecular Cancer Therapeutics, 15(10), 2273–2281. https://doi.org/10.1158/1535-7163.mct-16-0300

Daina, A.D., Michielin, O., & Zoete, V. (2017). SwissADME: A free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Scientific Reports, 7(1), 1-13. https://doi.org/10.1038/srep42717

Dallakyan, S., & Olson, A.J. (2014). Small-molecule library screening by docking with PyRx. Methods in Molecular Biology, 243–250. https://doi.org/10.1007/978-1-4939-2269-7_19

Du, X., Li, Y., Xia, Y-L., Ai, S-M., Liang, J., Sang, P., Ji, X-L., & Liu, S-Q. (2016). Insights into protein–ligand interactions: mechanisms, models, and methods. International Journal of Molecular Sciences, 17(2), 1-34. https://doi.org/10.3390/ijms17020144

Forouzanfar, M. H., Afshin, A., Alexander, L. T., Anderson, H. R., Bhutta, Z. A., Biryukov, S., Brauer, M., Burnett, R., Cercy, K., Charlson, F. J., Cohen, A. J., Dandona, L., Estep, K., Ferrari, A. J., Frostad, J. J., Fullman, N., Gething, P. W., Godwin, W. W., Griswold, M., … Murray, C. J. L. (2016). Global, regional, and national comparative risk assessment of 79 behavioural, environmental and occupational, and metabolic risks or clusters of risks, 1990–2015: a systematic analysis for the global burden of disease study 2015. The Lancet, 388(10053), 1659–1724. https://doi.org/10.1016/s0140-6736(16)31679-8

Fuchs, D.D., & Whelton, P.K. (2019). High blood pressure and cardiovascular disease. Hypertension, 75(2), 285–292. https://doi.org/10.1161/hypertensionaha.119.14240

Gao, Y., Yan, L., huang, Y., Liu, F.J., Zhao, Y., Wang, L.C., Sun, Q., Ming, Z., Zhang, L., Ge, J., Zheng, L., Zhang, Y., Wang, H., Zhu, Y., Zhu, C., Hu, T., Hua, T., Zhang, B., Yang, X., Li, J., Yang, H., Liu, Z., Xu, W., Guddat, L.W., Wang, Q., Lou, Z., & Rao, Z. (2020). Structure of the RNA-dependent RNA polymerase from covid-19 virus. Science, 368(6492), 779-782. https://doi.org/10.1126/science.abb7498

Godoy, M.J.G., Lopez, C.E., Garcia N.J., Nebro, A.J., & Aldana, M.J.F. (2015). Solving molecular docking problems with multi-objective metaheuristics. Molecules, 20(6), 10154–10183. https://doi.org/10.3390/molecules200610154

Kathirvel, P., & Ravi, S. (2012). Chemical composition of the essential oil from Basil (Ocimum Basilicum Linn.) and its in vitro cytotoxicity against HeLa and HEp-2 human cancer cell lines and NIH 3T3 mouse embryonic fibroblasts. Natural Product Research, 26(12), 1112–1118. https://doi.org/10.1080/14786419.2010.545357

Lipinski, C.A., Lombardo, F., Dominy, B.W., & Feeney, P.J. (2001). Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Advanced Drug Delivery Reviews, 46(1-3), 3–26. https://doi.org/10.1016/s0169-409x(00)00129-0

Mills, K.T., Stefanescu, A., He, J. (2020). The Global Epidemiology of Hypertension. Nature Reviews Nephrology, 16(4): 223–237, https://doi.org/10.1038/s41581-019-0244-2

Natesh, R., Schwager, S.L.U., Sturrock, E.D., Acharya, K.R. (2003). Crystal Structure of the Human Angiotensin-Converting Enzyme–Lisinopril Complex. Nature, 421(6922): 551–554, https://doi.org/10.1038/nature01370

Odaka, C., & Mizuochi, T. (2000). Angiotensin-converting enzyme inhibitor captopril prevents activation-induced apoptosis by interfering with T cell activation signals. Clinical and Experimental Immunology, 121(3), 515–522. https://doi.org/10.1046/j.1365-2249.2000.01323.x

Oparil, S., Acelajado, M.C., Bakris, G.L., Berlowitz, D.R., Cifkova, R., Dominiczak, A.F., Grassi, G., Jordan, J., Poulter, N.R., Rodgers, A., & Whelton, P.K. (2018). Hypertension. Nature Reviews Disease Primers, 4(4), 1–48. https://doi.org/10.1038/nrdp.2018.14

Rahimi, K., Emdin, C.A., & MacMahon, S. (20105). The epidemiology of blood pressure and its worldwide management. Circulation Research, 116(6), 925–936. https://doi.org/10.1161/circresaha.116.304723

Ratta, K., Rana, N.M., Rajasekaran, S.R., & Tupas, G.D. (2021). Sweet basil leaves as adjunct therapy for stage 1 and 2 hypertension: A pilot clinical trial. MicroMedicine, 9(1), 1–7. https://doi.org/10.5281/zenodo.4274949

Silva, D.G.P., Brandan, E., & Santos, R.A.S. (2015). Angiotensins as therapeutic targets beyond heart disease. Trends in Pharmacological Sciences, 36(5), 310–320. https://doi.org/10.1016/j.tips.2015.03.001

Singh, A. K., & Williams, G. H. (Eds.). (2009). Textbook of nephro-endocrinology. New York: Academic Press.

Singh, S., Shankar, R., & Singh, G.P. (2017). Prevalence and Associated Risk Factors of Hypertension: A cross-sectional study in urban varanasi. International Journal of Hypertension, 2017(5491838), 1–10. https://doi.org/10.1155/2017/5491838

Umar, A., Imam, G., Yimin, W., Kerim, P., Tohti, I., Berke, B., & Moore, N. (2010). Antihypertensive effects of Ocimum basilicum L. (OBL) on blood pressure in renovascular hypertensive rats. Hypertension Research, 33(7), 727–730. https://doi.org/10.1038/hr.2010.64

Wang, G., & Zhu, W. (2016). Molecular Docking for Drug Discovery and Development: A widely used approach but far from perfect. Future Medicinal Chemistry, 8(14), 1707–1710. https://doi.org/10.4155/fmc-2016-0143

Wei, L., Clauser, E., Alhenc-Gelas, F., & Corvol, P. (1992). The two homologous domains of human angiotensin I-converting enzyme interact differently with competitive inhibitors. Journal of Biological Chemistry, 267(19), 13398–13405. https://doi.org/10.1016/s0021-9258(18)42224-7

Yuan, S., Chan, H.C.S., & Hu, Z. (2017). Using PyMOL sas a platform for computational drug design. WIREs Computational Molecular Science, 7(2), e1298. https://doi.org/10.1002/wcms.1298




DOI: https://doi.org/10.24114/jpkim.v15i2.43617

Article Metrics

Abstract view : 372 times
PDF - 189 times

Refbacks

  • There are currently no refbacks.


Copyright (c) 2023 Bayu Cakra Buana, Iksen Iksen, Kasta Gurning

Creative Commons License
This work is licensed under a Creative Commons Attribution 4.0 International License.

Jurnal Pendidikan Kimia
Contact: +62 853-1769-2813
Email: jpkim.pps@unimed.ac.id

Jl. Willem Iskandar, Pasar V, Medan Estate, Medan City, North Sumatra Province, Postal Code 20221. Phone/fax: (061) 661 3365 / +62 852-7802-1981.

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.