In silico evaluation of the anti-sickling activity of some essential oil compounds of Lippia multiflora Moldenke (Verbenaceae)
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Abstract
In the context of sickle cell disease, a genetic disorder affecting red blood cells, the search for alternative treatments is crucial. The aim of this study is to use computer simulations to predict the efficacy of certain Lippia multiflora compounds in combating this hemoglobinopathy. The methodology used is based on molecular modeling and in silico simulation techniques. Ten molecules of plant were selected and their three-dimensional structures were constructed. Molecular docking simulations were then carried out to assess the binding affinity between these secondary metabolites and hemoglobin S. The results reveal that four chemical compounds from Lippia multiflora (cycloeucalenol, luteolin, verbascoside and zitosterin) show promising affinity with the target protein, suggesting the plant's anti-sickle cell potential. However, further experimental studies are needed to validate these predictions (potential efficacy) in order to confirm the actual efficacy of this medicinal plant. This in silico approach thus paves the way for faster, more cost-effective pre-selection of promising medicinal plants for future development of treatments for sickle cell disease.
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References
Agasa, B., Bosunga, K., Opara, A., Tshilumba, K., Dupont, E., Vertongen, F., Cotton, F., & Gulbis, B. (2010). Prevalence of sickle cell disease in a northeastern region of the Democratic Republic of Congo : What impact on transfusion policy? Transfusion medicine, 20(1), 62‑65.
Kasai, E. T., Alworong’a Opara, J. P., Ntokamunda Kadima, J., Kalenga, M., Batina Agasa, S., Marini Djang’eing ‘a, R., & Boemer, F. (2022). Overview of current progress and challenges in diagnosis, and management of pediatric sickle cell disease in Democratic Republic of the Congo. Hematology, 27(1), 132‑140.
Masengo, C. A., Ngbolua K.N., Kwevi M.N., Kilembe T.J., Mihigo O.S., Kabena N.O., Tshilanda D.D., Tshibangu D.S.T., Ilumbe B.G., Mpiana T.P. (2023). Quantitative determination of Oxalic and Phytic acids of Lippia multiflora Moldenke (Verbenaceae) Leaves and in silico study of their interaction with Haemoglobin S and 2, 3-DPG-Mutase. Sumerianz Journal of Biotechnology 6(1), 1-10. doi: doi.org/10.47752/sjb.61.1.10.
Masengo, C. A., Ngbolua, K. N., Omeonga, S. L., Nzuzi, N. P., Ilumbe, G. B., & Mpiana, P. T. (2023). Étude phytochimique et évaluation de l’activité anti-radicalaire, anti-inflammatoire, anti-drépanocytaire et cytotoxique des feuilles de Lippia multiflora Moldenke (Verbenaceae). Revue Marocaine des Sciences Agronomiques et Vétérinaires, 11(3), 303‑312.
Matondo, A., Dendera, W., Isamura, B. K., Ngbolua, K.-N., Mambo, H. V., Muzomwe, M., & Mudogo, V. (2022). In silico drug repurposing of anticancer drug 5-FU and analogues against SARS-CoV-2 main protease : Molecular docking, molecular dynamics simulation, pharmacokinetics and chemical reactivity studies. Advances and Applications in Bioinformatics and Chemistry, 59‑77.
Mpiana, P. T., Mudogo, V., Tshibangu, D. S. T., Kitwa, E. K., Kanangila, A. B., Lumbu, J. B. S., Ngbolua, K. N., Atibu, E. K., & Kakule, M. K. (2008). Antisickling activity of anthocyanins from Bombax pentadrum, Ficus capensis and Ziziphus mucronata : Photodegradation effect. Journal of Ethnopharmacology, 120(3), 413‑418.
Mpiana, P. T., Ngoy, E. M., Kilembe, J. T., Kabengele, C. N., Matondo, A., Inkoto, C. L., Lengbiye, E. M., Mwanangombo, D. T., Tshibangu, D. S. T., & Ngbolua, K. T. N. (2021). Ocimum basilicum as a Potential Anti-COVID-19 Plant : Review on the Antiviral Activity and Molecular Docking of Some of Its Molecules with the SARS-CoV-2 Main Protease (MPRO). Ocimum basilicum: Taxonomy, Cultivation and Uses, 73‑111.
Mpiana, P. T., Tshibangu, D. S. T., Shetonde, O. M., & Ngbolua, K. N. (2007). In vitro antidrepanocytary actvity (anti-sickle cell anemia) of some congolese plants. Phytomedicine, 14(2‑3), 192‑195.
Mulongo, E. K., Kilembe, J. T., Bongo, G. N., Dinangayi, D. T., Tshibangu, D. S. T., & Mpiana, P. T. (2022). In silico screening of natural compounds from Jatropha curcas (Euphorbiaceae, Linn) and Jatropha gossypifolia (Euphorbiaceae, Linn) against SARS-CoV2, a COVID-19 main protease, using molecular docking approach. IJFAC (Indonesian Journal of Fundamental and Applied Chemistry), 7(3), 148‑157.
Ngbolua, K. N., Kilembe, J. T., Matondo, A., Ashande, C. M., Mukiza, J., Nzanzu, C. M., Ruphin, F. P., Baholy, R., Mpiana, P. T., & Mudogo, V. (2022). In silico studies on the interaction of four cytotoxic compounds with angiogenesis target protein HIF-1α and human androgen receptor and their ADMET properties. Bulletin of the National Research Centre, 46(1), 1‑12.
Ngbolua, K.-N., Kilembe, J. T., Matondo, A., Masengo Ashande, C., Mukiza, J., Nzanzu, C. M., Ruphin, F. P., Baholy, R., Mpiana, P. T., & Mudogo, V. (2021). Molecular Docking Studies on the Interaction of Four Malagasy Cytotoxic Compounds with Angiogenesis Target Protein HIF-1α and Human Androgen Receptor and Their ADMET properties. Discovery Phytomedicine, 8(3).
Tshilanda, D. D., Onyamboko, D. N., Babady-Bila, P., Ngbolua, K.-N., Tshibangu, D. S., dia Fita Dibwe, E., & Mpiana, P. T. (2015). Anti-sickling activity of ursolic acid isolated from the leaves of Ocimum gratissimum L.(Lamiaceae). Natural products and bioprospecting, 5, 215‑221.
Tshilolo, L., Aissi, L. M., Lukusa, D., Kinsiama, C., Wembonyama, S., Gulbis, B., & Vertongen, F. (2009). Neonatal screening for sickle cell anaemia in the Democratic Republic of the Congo : Experience from a pioneer project on 31 204 newborns. Journal of clinical pathology, 62(1), 35‑38.
Tunga, K. A., Kilembe, J. T., Matondo, A., Yussuf, K. M., Nininahazwe, L., Nkatu, F. K., Tshingamb, M. N., Vangu, E. K., Kindala, J. T., & Mihigo, S. O. (2020). Computational analysis by molecular docking of thirty alkaloid compounds from medicinal plants as potent inhibitors of SARS-CoV-2 main protease.. SDRP JACCMM. 2021. Vol. 4(4):487-503. DOI: 10.25177/JCCMM.4.4.RA.10699.
Verber, D.F., Johnson, S.R., Cheng, H.Y., Smith, B.R., Ward, K.W., Kopple, K.D. (2002). Molecular properties that influence the oral bioavailability of drug candidate. J Med Chem 45:2615–2623. doi: https://doi.org/10.1021/jm020017n.