• DESSY AGUSTINI Medicine Program, Universitas Sriwijaya, Pahlawan, Dokter Muhammad Ali Street, Sekip Jaya, Palembang City, Indonesia.
  • LEO VERNADESLY Medicine Program, Universitas Sriwijaya, Pahlawan, Dokter Muhammad Ali Street, Sekip Jaya, Palembang City, Indonesia.
  • THEODORUS Department of Pharmacology, Universitas Sriwijaya, Pahlawan, Jalan Dokter Muhammad Ali Street, Sekip Jaya, Palembang City, Indonesia.



colorectal cancer, in silico, Robusta coffee


Objectives: This research aims to determine the efficacy of compounds in robusta coffee against colorectal cancer through the inhibition of the T-cell immunoglobulin and immunoreceptor tyrosine-based inhibitory motif domain (TIGIT) receptor.

Methods: This in silico study has been conducted in computing platform from June to August 2021. The selected test compounds would go through the Lipinski rule screening through the SwissADME website and the compounds that met these regulations would be docked to the TIGIT protein using AutoDock Tools and AutoDock Vina. The interactions with the highest binding energies were visualized using BIOVIA Discovery Studio 2020. The test compounds then underwent a toxicity profile analysis on the admetSAR 2.0 website.

Results: All test compounds complied with the Lipinski rule. The molecular docking results showed the highest binding energy in kahweol and cafestol (−8.1 kcal/mol) compared to OMC (−7.9 kcal/mol), chlorogenic acid (−7.8 kcal/mol), caffeic acid (−6.3 kcal/mol), caffeine (−6.1 kcal/mol), trigonelline (−5.3 kcal/mol), HMF (−5.1 kcal/mol), furfuryl alcohol (−4.4 kcal/mol), and 5-fluorouracil as the comparator drug (−5.3 kcal/mol). Kahweol, cafestol, and 5-fluorouracil revealed the hydrophobic interactions and hydrogen bonds with amino acid residues in TIGIT. Kahweol and cafestol unveiled minimal toxicity prediction

Conclusion: Kahweol and cafestol demonstrated the best results in inhibiting the TIGIT protein which played a role in colorectal cancer. In vitro and in vivo studies are needed to strengthen the findings of this research.


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World Health Organization. WHO Report on Cancer: Setting Priorities, Investing Wisely and Providing Care for All. Geneva: World Health Organization; 2020.

Indonesian Cancer Foundation. Buletin HARPA. 2nd ed. Jakarta: Indonesian Cancer Foundation; 2018.

Brenner H, Chen C. The colorectal cancer epidemic: Challenges and opportunities for primary, secondary and tertiary prevention. Br J Cancer 2018;119:785-92.

Koncina E, Haan S, Rauh S, Letellier E. Prognostic and predictive molecular biomarkers for colorectal cancer: Updates and challenges. Cancers (Basel) 2020;12:319.

Zhu H, Hao J, Niu Y, Liu D, Chen D, Wu X. Molecular targets of Chinese herbs: A clinical study of metastatic colorectal cancer based on network pharmacology. Sci Rep 2018;8:1-12.

Sun CH, Li BB, Wang B, Zhao J, Zhang XY, Li TT, et al. The role of Fusobacterium nucleatum in colorectal cancer: From carcinogenesis to clinical management. Chronic Dis Transl Med 2019;5:178-87.

Guevarra LA Jr., Afable AC, Belza PJ, Dy KJ, Lee SJ, Sy-Ortin TT, et al. Immunogenicity of a Fap2 peptide mimotope of Fusobacterium nucleatum and its potential use in the diagnosis of colorectal cancer. Infect Agent Cancer 2018;13:11.

Central Bureau of Statistics Indonesia. Statistik Kopi Indonesia 2019. Jakarta: Badan Pusat Statistik Republik Indonesia; 2019.

Hu Y, Ding M, Yuan C, Wu K, Smith-Warner SA, Hu FB, et al. Association between coffee intake after diagnosis of colorectal cancer and reduced mortality. Gastroenterology 2018;154:916-26.e9.

Muthu S, Durairaj B. Molecular docking studies on interaction of Annona muricata compounds with antiapoptotic proteins Bcl-2 and survivin. Sky J Biochem Res 2016;5:14-7.

Ziemska J, Solecka J, Jarończyk M. In silico screening for novel leucine aminopeptidase inhibitors with 3,4-dihydroisoquinoline scaffold. Molecules 2020;25:1753.

Liang R, Zhu X, Lan T, Ding D, Zheng Z, Chen T, et al. TIGIT promotes CD8+T cells exhaustion and predicts poor prognosis of colorectal cancer. Cancer Immunol Immunother 2021;70:2781-93.

Chen X, Li H, Tian L, Li Q, Luo J, Zhang Y. Analysis of the physicochemical properties of acaricides based on Lipinski’s rule of five. J Comput Biol 2020;27:1397-406.

Doak BC, Over B, Giordanetto F, Kihlberg J. Oral druggable space beyond the rule of 5: Insights from drugs and clinical candidates. Chem Biol 2014;21:1115-42.

Du X, Li Y, Xia YL, Ai SM, Liang J, Sang P, et al. Insights into protein-ligand interactions: Mechanisms, models, and methods. Int J Mol Sci 2016;17:144.

Afriza D, Suriyah WH, Ichwan SJ. In silico analysis of molecular interactions between the anti-apoptotic protein survivin and dentatin, nordentatin, and quercetin. J Phys Conf Ser 2018;1073:1-7.

Dhurga K, Gunasekaran G, Senthilraja P, Manivel G, Stalin A. Molecular modeling and docking analysis of pseudomonal bacterial proteins with eugenol and its derivatives. Res J Life Sci Bioinform Pharm Chem Sci 2016;2:40-50.

Park GH, Song HM, Jeong JB. The coffee diterpene kahweol suppresses the cell proliferation by inducing cyclin D1 proteasomal degradation via ERK1/2, JNK and GKS3β-dependent threonine-286 phosphorylation in human colorectal cancer cells. Food Chem Toxicol 2016;95: 142-8.

Park GH, Song HM, Jeong JB. Kahweol from coffee induces apoptosis by upregulating activating transcription factor 3 in human colorectal cancer cells. Biomol Ther 2017;25:337-43.

Choi MJ, Park EJ, Oh JH, Min KJ, Yang ES, Kim YH, et al. Cafestol, a coffee-specific diterpene, induces apoptosis in renal carcinoma Caki cells through down-regulation of anti-apoptotic proteins and Akt phosphorylation. Chem Biol Interact 2011;190:102-8.

Woo SM, Min KJ, Seo BR, Nam JO, Choi KS, Yoo YH, et al. Cafestol overcomes ABT-737 resistance in Mcl-1-overexpressed renal carcinoma Caki cells through downregulation of Mcl-1 expression and upregulation of Bim expression. Cell Death Dis 2014;5:e1514.

Ammar O. In silico pharmacodynamics, toxicity profile and biological activities of the Saharan medicinal plant limoniastrum feei. Braz J Pharm Sci 2017;53:1-10.



How to Cite

AGUSTINI, D., L. VERNADESLY, DELVIANA, and THEODORUS. “THE POTENTIAL OF ROBUSTA COFFEE (COFFEA CANEPHORA) AS A COLORECTAL CANCER THERAPY MODALITY: AN IN SILICO STUDY”. Asian Journal of Pharmaceutical and Clinical Research, vol. 14, no. 10, Oct. 2021, pp. 83-87, doi:10.22159/ajpcr.2021.v14i10.43025.



Original Article(s)