Studi In silico Potensi Anti Hipertensi dan Prediksi Profil Farmakokinetika Daun Jati Belanda (Guazuma ulmifolia. Lamk)


  • Andri Tilaqza
  • Merlita Herbani



Molecular Docking, Guazuma ulmifolia, Free Energy, Chemical Interaction


Abstract. Hypertension is a disease that is often occurred in every country, including Indonesia. Hypertension is one of the risk factors that lead to cardiovascular disease. Guazuma ulmifolia Lamk are one of the plants used empirically as antihypertensive in Indonesia, but research on the antihypertensive potential of its leaves has never been done before.

The purpose of this study was to predict the potential activity and predict the pharmacokinetic of several compounds contained in Guazuma ulmifolia leaves.

The Guazuma ulmifolia leaves compounds and captopril were docked to the Angiotensin-Converting Enzyme protein (PDB ID: 1O86). Mole­cular docking tests were performed using PyRx software while the visuali­zation analysis of molecular anchoring results was performed using Biovia Discovery Studio Visualizer software. Prediction of phar­macokinetic and physicochemical properties of the tested compounds was carried out using the pkCSM web page.

Based on the molecular docking test, all compounds in Guazuma ulmifolia leaves have lower energy than the captopril. Kaempferitrin (-9.9 k/mol) and beta-sitosterol (-9.2 kcal/mol) had the lowest energy among other test compounds compared to captopril (-5.5 kcal/mol). Quercetin, kaempferol, and beta-caryophyllene were compounds that had similar interactions to the captopril based on the chemical interaction. All compounds had varied pharmacokinetic profiles but still had a fairly good profile.


Armstrong, C. 2014. JNC8 guidelines for the management of hypertension in adults. American family physician, 90(7), 503-504. 2014/1001/p503.html

Arwansyah, A., Ambarsari, L., & Sumaryada, T. I. 2014. Simulasi docking senyawa kurkumin dan analognya sebagai inhibitor reseptor androgen pada kanker prostat. Current Biochemistry, 1(1), 11-19. /index.php/cbj/article/view/17857

Czyrski, A. 2019. Determination of the lipophilicity of ibuprofen, naproxen, ketoprofen, and flurbiprofen with thin-layer chromatography. Journal of Chemistry, 2019. /journals/jchem/2019/3407091/

Damayanti, S., Khonsa, K., & Amelia, T. 2021. Antiviral activity and toxicity predic¬tion of compounds contained in figs (Ficus carica L.) by in silico method. Indonesian Journal of Pharmaceutical Science and Technology, 8(1), 21-33.

Dwimawati, Eny., Sari, F.D.N., Sinuraya, E,. Purwaningsih. 2021. Prevalence and Determinants of Hypertension in Indo¬nesia. Indian Journal of Forensic Medi¬cine & Toxicology. 15(4) : 1065 - 1070.

Jain, A. N., & Nicholls, A. 2008. Recommen-da¬tions for evaluation of computatio-nal methods. Journal of computer-aided molecular design, 22(3), 133-139. /10.1007/s10822-008-9196-5

Kementerian Kesehatan RI. 2018. Hasil Utama Riset Kesehatan Dasar 2018. Badan Pengembangan dan Penelitian Kesehatan Kementrian Kesehatan Re¬publik Indonesia. https://www.litbang.

Kumar, N. S., & Gurunani, S. G. 2019. Guazu¬ma ulmifolia LAM: A review for future View. Journal of Medicinal Plants Studies, 7, 205-210. www.

Lins, L., & Brasseur, R. 1995. The hydropho-bic effect in protein folding. The FASEB journal, 9(7), 535-540. https://faseb

Lipinski, C. A., Lombardo, F., Dominy, B. W., & Feeney, P. J. 2012. Experimental and computational approaches to estimate solubility and permeability in drug dis¬covery and development set¬tings. Advanced drug delivery reviews, 64, 4-17.

Magos, G. A., Mateos, J. C., Páez, E., Fer-nández, G., Lobato, C., Márquez, C., & Enríquez, R. G. 2008. Hypotensive and vasorelaxant effects of the procyanidin fraction from Guazuma ulmifolia bark in normotensive and hypertensive rats. Journal of ethnopharmacology, 117(1), 58-68. https://pubmed.ncbi.

Mishra, S., & Dahima, R. 2019. In vitro ADME studies of TUG-891, a GPR-120 inhibi¬tor using SWISS ADME predictor. Journal of Drug Delivery and Therapeu¬tics, 9(2-s), 366-369. http://www.

Nauli, T. 2014. Penentuan sisi aktif selulase aspergillus niger dengan docking ligan. Jurnal Kimia Terapan Indonesia (Indo¬ne¬sian Journal of Applied Chemistry), 16(2), 94-100. InaJAC/index.php/InaJAC/article/view/14

Orwa, C., Mutua, A., Kindt, R., Jamnadass, R., & Simons, A. 2009. Agroforestree Da¬ta¬base: a tree reference and selection guide. Version 4. Agroforestree Data¬ba¬se: a tree reference and selection guide. Version 4.

Pebriana, R. B., Romadhon, A. F., Yunianto, A., Rokhman, M. R., Fitriyah, N. Q., Je¬nie, R. I., & Meiyanto, E. 2012. Docking kurkumin dan senyawa analognya pa¬da reseptor progesteron: studi interak¬si¬nya sebagai selective progesterone receptor modulators (SPRMs).

Pinzi, L., & Rastelli, G. 2019. Molecular docking: shifting paradigms in drug discovery. International journal of molecular sciences, 20 (18), 4331.

Pires, D. E., Blundell, T. L., & Ascher, D. B. 2015. pkCSM: predicting small-mole-cule pharmacokinetic and toxicity pro¬perties using graph-based signatures. Journal of medicinal chemistry, 58(9), 4066-4072. 10.1021/acs.jmedchem.5b00104

Shekawat, N. 2021. Guazuma ulmifolia: A Review on its Traditional uses, Phyto-che¬¬mistry and Pharmacology. Med Aromat Plants (Los Angeles), 10:3 (374), 1-4.