1. Home
  2. Vol 9, No 2 (2024)
  3. Damayanti Abdul Karim

In Silico Testing of Cocoa Pod Husk (Theobroma cacao L.) and Kersen Leaves (Muntingia calabura L.) Extracts as Candidate Drugs for Type 2 Diabetes

Dewi Damayanti Abdul Karim(1), Iga Mayola Pisacha(2), Wina Safutri(3*)
(1) Institut Teknologi Sumatera
(2) Universitas Aisyah Pringsewu
(3) Universitas Aisyah Pringsewu
(*) Corresponding Author
DOI : 10.30604/jika.v9i2.2952

Abstract

Diabetes mellitus is a metabolic disorder caused by elevated blood glucose levels. The incidence of diabetes mellitus
continues to rise globally, including in Indonesia. Type 2 diabetes mellitus is the most common type due to the inability
of pancreatic beta cells to produce sufficient insulin. Kersen leaves (Muntingia calabura L.) and cocoa pod husk
(Theobroma cacao L.) are natural ingredients rich in quercetin and are widely found in Indonesia. A higher quercetin
content correlates with its potential as an antidiabetic candidate. The aim of this research is to develop a standardized
comprehensive herbal medicine from a combination of cocoa pod husk extract and kersen leaves extract, which is
expected to produce more potent antidiabetic activity with a clearly understood mechanism. This research employs an
experimental laboratory method, including in silico testing, to determine the target proteins of bioactive compounds and
analyze their interactions with alpha-glucosidase and GLUT4, as well as to obtain preliminary toxicity data. The in silico
results show that quercetin has the best binding affinity compared to natural AGI ligands and GLUT4 target
macromolecules. There is no amino acid residue similarity interaction was found between quercetin and the target
macromolecules of AGIs and GLUT4, suggesting that quercetin may potentially bind to eNOS and HIF-1? receptors. The
pharmacokinetic predictions indicate that quercetin has a good pharmacokinetic profile, as it meets several of Lipinski's
Rule of Five criteria, making it suitable for oral use.

Keywords


ADMET, Theobroma cacao, Muntingia calabura, Diabetes Mellitus, In Silico

References


Aligita, W., Susilawati, E., Sukmawati, I. K., Holidayanti, L., & Riswanti, J. (2018). Antidiabetic activities of Muntingia calabura L. leaves water extract in type 2 diabetes mellitus animal models. Indonesian Biomedical Journal, 10(2), 165–170. https://doi.org/10.18585/inabj.v10i2.405

Azizah, shafira aisyah, & Novrianti, I. (2022). Pharmacotherapy of Diabetes Mellitus?: A Review. Journal of Pharmacy and Science, 5(2), 80–91. https://doi.org/10.1007/978-981-33-6009-9_43

Beale, J. M., & Block, J. H. (2011). Organic Medical and Pharmaceutical Chemistry.

Budiarsa, I. K., Susilawathi, N. M., Yaputra, F., & Widyadharma, I. P. E. (2019). Sawar Otak. Callosum Neurology Journal, 2(1), 13–17. https://doi.org/10.29342/cnj.v2i1.54

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

Daina, A., & Zoete, V. (2016). A BOILED-Egg To Predict Gastrointestinal Absorption and Brain Penetration of Small Molecules. ChemMedChem, 11, 1117–1121. https://doi.org/10.1002/cmdc.201600182

Elfaki, I., Mir, R., Almutairi, F. M., & Abu Duhier, F. M. (2018). Cytochrome P450: Polymorphisms and roles in cancer, diabetes and atherosclerosis. Asian Pacific Journal of Cancer Prevention, 19(8), 2057–2070. https://doi.org/10.22034/APJCP.2018.19.8.2057

Finch, A., & Pillans, P. (2014). P-glycoprotein and its role in drug-drug interactions. Geneesmiddelenbulletin, 37(4), 137–139.

Forli, S., Huey, R., Pique, M. E., Sanner, M., Goodsell, D. S., & Arthur, J. (2016). Computational protein-ligand docking and virtual drug screening with the AutoDock suite. 11(5), 905–919. https://doi.org/10.1038/nprot.2016.051.Computational

Fu, G., Batchelor, C., Dumontier, M., Hastings, J., Willighagen, E., & Bolton, E. (2015). PubChemRDF: Towards the semantic annotation of PubChem compound and substance databases. Journal of Cheminformatics, 7(34), 1–15. https://doi.org/10.1186/s13321-015-00844

Ginting, B., Maulana, I., Saidi, N., & Astryna, S. Y. (2019). ISOLATION AND ACTIVITY ANTIOXIDANT TEST OF COCOA POD HUSK ETHYL ASETAT EXTRACTS (Theobroma cacao L). Jurnal Natural, 19(2), 49–53. https://doi.org/10.24815/jn.v19i2.12568

Kirchmair, J., Göller, A. H., Lang, D., Kunze, J., Testa, B., Wilson, I. D., Glen, R. C., & Schneider, G. (2015). Predicting drug metabolism: Experiment and/or computation? Nature Reviews Drug Discovery, 14(6), 387–404. https://doi.org/10.1038/nrd4581

Kristin, evi wulandari. (2010). Analisis interaksi histone deacetylase (HDAC) kelas II homo sapiens dengan suberoyllanilide hydroxamix acids (Saha) dan trichostatin A (TSA). 0–17.

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, 3–26. https://doi.org/10.1016/j.addr.2012.09.019

NaAllah, A., Ayipo, Y. O., Komolafe, D. I., Solihu, S., Bamidele, B., Alabi, M. A., Balogun, A. A., Abdulazeez, A. T., & Mordi, M. N. (2021). Phytochemical screening and in silico pharmacological profiling of ethanolic extract of Aframomum melegueta for prostate carcinoma. Journal of Applied Pharmaceutical Science, 11(7), 132–145. https://doi.org/10.7324/JAPS.2021.110715

National Center for Biotechnology Information (2024). PubChem Compound Summary for CID 5280343, Quercetin. Retrieved September 23, 2024 from https://pubchem.ncbi.nlm.nih.gov/compound/Quercetin.

Pedretti, A., Mazzolari, A., Gervasoni, S., Fumagalli, L., & Vistoli, G. (2021). The VEGA suite of programs: An versatile platform for cheminformatics and drug design projects. Bioinformatics, 37(8), 1174–1175. https://doi.org/10.1093/bioinformatics/btaa774

RISKESDAS. (2019). Laporan Nasional RISKESDAS 2018 (pp. 1–628).

Rose, P. W., Prli?, A., Bi, C., Bluhm, W. F., Christie, C. H., Dutta, S., Green, R. K., Goodsell, D. S., Westbrook, J. D., Woo, J., Young, J., Zardecki, C., Berman, H. M., Bourne, P. E., & Burley, S. K. (2015). The RCSB Protein Data Bank: Views of structural biology for basic and applied research and education. Nucleic Acids Research, 43, 1–12. https://doi.org/10.1093/nar/gku1214

Soelistijo, S. (2021). Pedoman Pengelolaan dan Pencegahan Diabetes Melitus Tipe 2 Dewasa di Indonesia 2021. In PERKENI. www.ginasthma.org.

Zahroh, R., & Musriana. (2018). Pemberian Rebusan Daun Kersen Menurunkan Kadar Glukosa Darah Pasien Diabetes Mellitus Tipe 2. Journals of Ners Community, 7(2), 113–128.


Article Statistic

Abstract view : 337 times
PDF (Bahasa Indonesia) views : 336 times

Dimensions Metrics

How To Cite This :

Refbacks

  • There are currently no refbacks.


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