Identification of the molecular mechanism of christinin compounds from Arabian bidara leaves (Ziziphus spina-christi L.) on microorganisms that cause female genital problems through computational approaches

Fitrianti Darusman, Taufik Muhammad Fakih


Arabian bidara leaves (Ziziphus spina-christi, L.) are known to have strong antimicrobial activity against microorganisms that cause infection in the female genital area, namely Staphylococcus aureus bacteria and Candida albicans fungi. They contain main secondary metabolites such as flavonoids, alkaloids, and saponins. Christinin is a saponin glycoside derivative compound which consists of four types, namely christinin-A, B, C, and D. The role of computational studies in the discovery of new drugs is crucial and interesting nowadays because it is relatively cheap, effective, fast, and precise with a reliable level of accuracy. This computational study result will later be used to confirm in vitro test results which are carried out using experimental microbiological testing methods in the laboratory. This study identified, evaluated, and explored the interactions between christinin-A, B, C, and D compounds with Penicillin Binding Protein (PBP) from Staphylococcus aureus and Dihydrofolate Reductase from the fungus Candida albicans using computational study were carried out using the molecular docking. The christinin-A, B, C, and D compounds were modeled into 3D conformation using GaussView 5.0.8 and Gaussian09 software. The best conformation was selected for molecular interaction studies on Penicillin Binding Protein (PBP) from Staphylococcus aureus bacteria and Dihydrofolate Reductase from Candida albicans using MGLTools 1.5.6 software with AutoDock 4.2. The molecular interactions that occurred were further observed using the BIOVIA Discovery Studio 2020 software. Based on the molecular docking results, the christinin-B compound had the highest affinity for Penicillin Binding Protein (PBP) from Staphylococcus aureus bacteria, with a binding-free energy value of −7.67 kcal/mol. Meanwhile, the christinin-A compound has the highest affinity for Dihydrofolate Reductase from the fungus Candida albicans, with a binding-free energy value of −8.38 kcal/mol. Thus, it is predicted that christinin compounds can be chosen as the main component in feminine hygiene preparations to maintain the female genital area's health.



Arabian bidara leaves; christinin; Staphylococcus aureus;Candida albicans; feminine hygiene; Computational study

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Abalaka, M. E., Daniyan, S. Y., & Mann, A. (2010). Evaluation of the antimicrobial activities of two Ziziphus species (Ziziphus mauritiana L. and Ziziphus spinachristi L.) on some microbial pathogens. 4(4):135-139. African Journal of Pharmacy and Pharmacology.

Adamu, H., Abayeh, O., Ibok, N., & Kafu, S. (2006). Antifungal activity of extracts of some Cassia, Detarium and Ziziphus species against dermatophytes. Indian Journal of Natural Products and Resources (IJNPR).

Amin, A. R., Kassab, R. B., Abdel Moneim, A. E., & Amin, H. K. (2020). Comparison Among Garlic, Berberine, Resveratrol, Hibiscus sabdariffa, Genus Zizyphus, Hesperidin, Red Beetroot, Catha edulis, Portulaca oleracea, and Mulberry Leaves in the Treatment of Hypertension and Type 2 DM: A Comprehensive Review. 5(5):357-360. In Natural Product Communications.

Asgarpanah, J. (2012). Phytochemistry and pharmacologic properties of Ziziphus spina christi (L.) Willd. 6(31):2332-2339. African Journal of Pharmacy and Pharmacology.

BIOVIA, D. S. (2016). Discovery Studio Modeling Environment, Release 2017, San Diego. Dassault Systèmes.

El-Ansary, A., Warsy, A., Daghestani, M., Merghani, N. M., Al-Dbass, A., Bukhari, W., Al-Ojayan, B., Ibrahim, E. M., Al-Qahtani, A. M., & Bhat, R. S. (2018). Characterization, antibacterial, and neurotoxic effect of Green synthesized nanosilver using Ziziphus spina Christi aqueous leaf extract collected from Riyadh, Saudi Arabia. 5(2):025033. Materials Research Express.

Elbashir, S. M. I., Devkota, H. P., Wada, M., Kishimoto, N., Moriuchi, M., Shuto, T., Misumi, S., Kai, H., & Watanabe, T. (2018). Free radical scavenging, α-glucosidase inhibitory and lipase inhibitory activities of eighteen Sudanese medicinal plants. 18(1):282. BMC Complementary and Alternative Medicine.

Fakih, T. M. (2020). Dermaseptin-Based Antiviral Peptides to Prevent COVID-19 through In Silico Molecular Docking Studies against SARS-CoV-2 Spike Protein. 7(4):65-70. Pharmaceutical Sciences and Research.

Fakih, T. M., & Dewi, M. L. (2020). Identifikasi Mekanisme Molekuler Senyawa Bioaktif Peptida Laut sebagai Kandidat Inhibitor Angiotensin-I Converting Enzyme (ACE). 7(1):76-82. Jurnal Sains Farmasi & Klinis.

Frisch, M. J., Trucks, G. W., Schlegel, H. E., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Scalmani, G., Barone, V., Petersson, G. A., O., F., Foresman, J. B., & Fox, J. D. (2016). Gaussian 16. In Gaussian, Inc., Wallingford CT,.

G-Dayanandan, N., Paulsen, J. L., Viswanathan, K., Keshipeddy, S., Lombardo, M. N., Zhou, W., Lamb, K. M., Sochia, A. E., Alverson, J. B., Priestley, N. D., Wright, D. L., & Anderson, A. C. (2014). Propargyl-linked antifolates are dual inhibitors of Candida albicans and Candida glabrata. 57(6):2643-2656. Journal of Medicinal Chemistry.

Gaillard, T. (2018). Evaluation of AutoDock and AutoDock Vina on the CASF-2013 Benchmark. 58(8):1697-1706. Journal of Chemical Information and Modeling.

Jebur, M. H. (2020). The Activity of Aquatic Extract of Ziziphus Spina-christi against Bacteria, an in Vitro Study. 24(5):1821-1827. International Journal of Psychosocial Rehabilitation.

Kadioglu, O., Jacob, S., Bohnert, S., Naß, J., Saeed, M. E. M., Khalid, H., Merfort, I., Thines, E., Pommerening, T., & Efferth, T. (2016). Evaluating ancient Egyptian prescriptions today: Anti-inflammatory activity of Ziziphus spina-christi. 23(3):293-306. Phytomedicine.

Kalayou, S., Haileselassie, M., Gebre-egziabher, G., Tiku'e, T., Sahle, S., Taddele, H., & Ghezu, M. (2012). In-vitro antimicrobial activity screening of some ethnoveterinary medicinal plants traditionally used against mastitis, wound and gastrointestinal tract complication in Tigray Region, Ethiopia. 2(7):516-522. Asian Pacific Journal of Tropical Biomedicine.

Leelananda, S. P., & Lindert, S. (2016). Computational methods in drug discovery. 66(1): 334-395. In Beilstein Journal of Organic Chemistry.

Niamat, R., Khan, M. A., Khan, K. Y., Ahmed, M., Mazari, P., Ali, B., Mustafa, M., & Zafar, M. (2012). A review on zizyphus as antidiabetic. 2(3):177-179. In Journal of Applied Pharmaceutical Science.

Pirbalouti, A. G., Jahanbazi, P., Enteshari, S., Malekpoor, F., & Hamedi, B. (2010). Antimicrobial activity of some Iranian medicinal plants. 62(3):633-642. Archives of Biological Sciences.

Sliwoski, G., Kothiwale, S., Meiler, J., & Lowe, E. W. (2014). Computational methods in drug discovery. 66(1):334-395. In Pharmacological Reviews.

Yoshida, H., Kawai, F., Obayashi, E., Akashi, S., Roper, D. I., Tame, J. R. H., & Park, S. Y. (2012). Crystal structures of penicillin-binding protein 3 (PBP3) from methicillin-resistant staphylococcus aureus in the Apo and cefotaxime-bound forms. 9(5):e98042. Journal of Molecular Biology.


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