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
DOI:
https://doi.org/10.12928/pharmaciana.v10i3.18177Keywords:
Arabian bidara leaves, christinin, Staphylococcus aureus, Candida albicans, feminine hygiene, Computational studyAbstract
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.
Â
References
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. https://doi.org/10.1177/1934578X20921623
Asgarpanah, J. (2012). Phytochemistry and pharmacologic properties of Ziziphus spina christi (L.) Willd. 6(31):2332-2339. African Journal of Pharmacy and Pharmacology. https://doi.org/10.5897/ajpp12.509
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. https://doi.org/10.1088/2053-1591/aaaf5f
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. https://doi.org/10.1186/s12906-018-2346-y
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. https://doi.org/10.7454/psr.v7i4.1079
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. https://doi.org/10.25077/jsfk.7.1.76-82.2020
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. https://doi.org/10.1021/jm401916j
Gaillard, T. (2018). Evaluation of AutoDock and AutoDock Vina on the CASF-2013 Benchmark. 58(8):1697-1706. Journal of Chemical Information and Modeling. https://doi.org/10.1021/acs.jcim.8b00312
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. https://doi.org/10.37200/ijpr/v24i5/pr201854
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. https://doi.org/10.1016/j.phymed.2016.01.004
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. https://doi.org/10.1016/S2221-1691(12)60088-4
Leelananda, S. P., & Lindert, S. (2016). Computational methods in drug discovery. 66(1): 334-395. In Beilstein Journal of Organic Chemistry. https://doi.org/10.3762/bjoc.12.267
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. https://doi.org/10.2298/ABS1003633G
Sliwoski, G., Kothiwale, S., Meiler, J., & Lowe, E. W. (2014). Computational methods in drug discovery. 66(1):334-395. In Pharmacological Reviews. https://doi.org/10.1124/pr.112.007336
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. https://doi.org/10.1016/j.jmb.2012.07.012
Downloads
Published
Issue
Section
License
Authors who publish with Pharmaciana agree to the following terms:
- Authors retain copyright and grant the journal the right of first publication with the work simultaneously licensed under a Creative Commons Attribution License (CC BY-SA 4.0) that allows others to share the work with an acknowledgment of the work's authorship and initial publication in this journal.
- Authors are able to enter into separate, additional contractual arrangements for the non-exclusive distribution of the journal's published version of the work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgment of its initial publication in this journal.
- Authors are permitted and encouraged to post their work online (e.g., in institutional repositories or on their website) prior to and during the submission process, as it can lead to productive exchanges, as well as earlier and greater citation of published work.
1.png)
