In Silico Analysis of Bioactive Compounds from Imperata cylindrica as Potential EGFR Inhibitors in Cervical Cancer

Muhammad Farid, Hanin Fitri Aqilanisa, Jihan Aqila Najwa Ulayya, Gylda Shareefa Carent Nissiara, Murni Ramadhani, Ardestya Rastrani

Abstract


Cervical cancer remains a major cause of death in women globally. Conventional treatments often result in toxicity and resistance, prompting interest in natural alternatives. Imperata cylindrica has demonstrated potential anticancer activity, but its molecular interaction with EGFR in cervical cancer remains unexplored. Objective This study employed an in-silico approach to evaluate the potential of bioactive compounds from I. cylindrica as epidermal growth factor receptor (EGFR) inhibitors. Methods: An in-silico study was conducted using molecular docking using AutoDock v4.2.6 to assess the binding affinity of I. cylindrica bioactive compounds toward EGFR. Docking validation used redocking. ADMET predictions were performed using pkCSM and ProTox-II to evaluate pharmacokinetics, toxicity, and drug-likeness properties. Results: Jatrorrhizine, curcumin, and 5-hydroxyflavone showed strong binding to EGFR (?G: –8.00 to –7.67 kcal/mol) with key interactions at Asp855 and Lys745. These compounds also exhibited good oral absorption and low toxicity. Arundoin showed the highest affinity (–8.57 kcal/mol) but poor ADMET characteristics, reducing its therapeutic potential. Conclusion: Jatrorrhizine, curcumin, and 5-hydroxyflavone show potential as EGFR inhibitors, warranting further experimental validation and development.

Keywords


Cervical cancer; EGFR; In-silico; Imperata cylindrica.

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References


Assi, S., Barling, M., Al-Hamid, A., & Cheema, E. (2021). Exploring the adverse effects of chemotherapeutic agents used in the treatment of cervical and ovarian cancer from the patients’ perspective: a content analysis of the online discussion forums. European Journal of Hospital Pharmacy, 28(e1), E35–E40. https://doi.org/10.1136/ejhpharm-2019-002162

Banerjee, P., Kemmler, E., Dunkel, M., & Preissner, R. (2024). ProTox 3.0: A webserver for the prediction of toxicity of chemicals. Nucleic Acids Research, 52(W1), W513–W520. https://doi.org/10.1093/nar/gkae303

Barnett, C. F., Moreno-Ulloa, A., Shiva, S., Ramirez-Sanchez, I., Taub, P. R., Su, Y., Ceballos, G., Dugar, S., Schreiner, G., & Villarreal, F. (2015). Pharmacokinetic, partial pharmacodynamic and initial safety analysis of (-)-epicatechin in healthy volunteers. Food and Function, 6(3), 824–833. https://doi.org/10.1039/c4fo00596a

Bronikowska, J., Szliszka, E., Kostrzewa-Sus?ow, E., Jaworska, D., Czuba, Z. P., Bednarski, P., & Król, W. (2017). Novel structurally related flavones augment cell death induced by rhsTRAIL. International Journal of Molecular Sciences, 18(6). https://doi.org/10.3390/ijms18061211

Bultum, L. E., Tolossa, G. B., Kim, G., Kwon, O., & Lee, D. (2022). In silico activity and ADMET profiling of phytochemicals from Ethiopian indigenous aloes using pharmacophore models. Scientific Reports, 12(1). https://doi.org/10.1038/s41598-022-26446-x

Burmeister, C. A., Khan, S. F., Schäfer, G., Mbatani, N., Adams, T., Moodley, J., & Prince, S. (2022). Cervical cancer therapies: Current challenges and future perspectives. Tumour Virus Research, 13. https://doi.org/10.1016/j.tvr.2022.200238

Eun, T. J., & Perkins, R. B. (2020). Screening for Cervical Cancer. Medical Clinics of North America, 104(6), 1063–1078. https://doi.org/10.1016/j.mcna.2020.08.006

Farid, M., Al Madury, S., Muslim, A. S., & ‘Aini, Z. Q. (2025). Molecular docking study of catharanthus roseus compounds as potential ABL1 inhibitors for leukemia treatment. Acta Chimica Asiana, 8(1), 564–573. https://doi.org/10.29303/aca.v8i1.235

Federico, C., Sun, J., Muz, B., Alhallak, K., Cosper, P. F., Muhammad, N., Jeske, A., Hinger, A., Markovina, S., Grigsby, P., Schwarz, J. K., & Azab, A. K. (2021). Localized Delivery of Cisplatin to Cervical Cancer Improves Its Therapeutic Efficacy and Minimizes Its Side Effect Profile. International Journal of Radiation Oncology Biology Physics, 109(5), 1483–1494. https://doi.org/10.1016/j.ijrobp.2020.11.052

He, Y., Yue, Y., Zheng, X., Zhang, K., Chen, S., & Du, Z. (2015). Curcumin, inflammation, and chronic diseases: How are they linked? Molecules, 20(5), 9183–9213. https://doi.org/10.3390/molecules20059183

Hobbs, C. A., Swartz, C., Maronpot, R., Davis, J., Recio, L., Koyanagi, M., & Hayashi, S. mo. (2015). Genotoxicity evaluation of the flavonoid, myricitrin, and its aglycone, myricetin. Food and Chemical Toxicology, 83, 283–292. https://doi.org/10.1016/j.fct.2015.06.016

Indriyanti, R. A., Ariyanto, E. F., Usman, H. A., Effendy, R. R., & Dhianawaty, D. (2024). Synergistic Effect of Imperata cylindrica Root Extract and Erlotinib on A549 Lung Cancer Cell Viability. Pharmacognosy Journal , 16(3), 656–659. https://doi.org/10.5530/pj.2024.16.103

Jung, Y. K., & Shin, D. (2021). Imperata cylindrica: A review of phytochemistry, pharmacology, and industrial applications. Molecules, 26(5). https://doi.org/10.3390/molecules26051454

Kashyap, N., Krishnan, N., Kaur, S., & Ghai, S. (2019). Risk Factors of Cervical Cancer: A Case-Control Study. Asia-Pacific Journal of Oncology Nursing, 6(3), 308–314. https://doi.org/10.4103/apjon.apjon_73_18

Keshava, R., Muniyappa, N., & Gope, R. (2020). Bioactivity guided fractionation and elucidation of anti-cancer properties of imperata cylindrica leaf extracts. Asian Pacific Journal of Cancer Prevention, 21(3), 707–714. https://doi.org/10.31557/APJCP.2020.21.3.707

Lukac, A., Sulovic, N., Smiljic, S., Ilic, A., & Saban, O. (2018). The Prevalence of the Most Important Risk Factors Associated with Cervical Cancer. Materia Socio Medica, 30(2), 131. https://doi.org/10.5455/msm.2018.30.131-135

Nayim, P., Mbaveng, A. T., Sanjukta, M., Rikesh, J., Kuete, V., & Sudhir, K. (2021). CD24 gene inhibition and TIMP-4 gene upregulation by Imperata cylindrica’s root extract prevents metastasis of CaSki cells via inhibiting PI3K/Akt/snail signaling pathway and blocking EMT. Journal of Ethnopharmacology, 275. https://doi.org/10.1016/j.jep.2021.114111

Nayim, P., Sudhir, K., Mbaveng, A. T., Kuete, V., & Sanjukta, M. (2021). In Vitro Anticancer Activity of Imperata cylindrica Root’s Extract toward Human Cervical Cancer and Identification of Potential Bioactive Compounds. BioMed Research International, 2021. https://doi.org/10.1155/2021/4259777

Roeslan, M. O., & Tasha, G. (2021). Ethanol extract of Imperata Cylindrica leaves inhibits proliferation and migration of HSC-3 cell lines. Dental Journal, 54(3), 150–154. https://doi.org/10.20473/J.DJMKG.V54.I3.P150-154

Setiawati, S., & Hapsari, Y. (2023). Clinical Manifestations, Diagnosis, Management and Prevention of Cervical Cancer. Jurnal Biologi Tropis, 23(4), 382–390. https://doi.org/10.29303/jbt.v23i4.5594

Singh, D., Vignat, J., Lorenzoni, V., Eslahi, M., Ginsburg, O., Lauby-Secretan, B., Arbyn, M., Basu, P., Bray, F., & Vaccarella, S. (2023). Global estimates of incidence and mortality of cervical cancer in 2020: a baseline analysis of the WHO Global Cervical Cancer Elimination Initiative. The Lancet Global Health, 11(2), e197–e206. https://doi.org/10.1016/S2214-109X(22)00501-0

Sulistyowati, E., Hsu, J.-H., Cheng, Y.-B., Chang, F.-R., Chen, Y.-F., & Yeh, J.-L. (2017). Indonesian herbal medicine prevents hypertension-induced left ventricular hypertrophy by diminishing NADPH oxidase-dependent oxidative stress. Oncotarget, 8(49), 86784–86798. www.impactjournals.com/oncotarget

Syah, R. F., & Hidayat, P. (2020). Effects of the alang-alang (Imperata cylindrica) cutting practices to the gall growth. IOP Conference Series: Earth and Environmental Science, 468(1). https://doi.org/10.1088/1755-1315/468/1/012014

Utami, D., Elmaningtyas Zahro, T., Nisa, K., & Farid, M. (2025). In Silico Study: The Potential of Kilemo (Litsea cubeba) Endemic Plant from Kalimantan as Anti-Breast Cancer Through Her2 Inhibition. Jurnal Ilmiah Ibnu Sina, 10(1), 167–181. https://doi.org/10.36387/jiis.v9i2.2352

Yuliana, A., Rahmiyani, I., & Kartika, C. (2023). Molecular Docking and Molecular Dynamics Simulation using Monascus sp. as a Candidate Cervical Cancer Drug. Journal of Tropical Pharmacy and Chemistry, 7(1), 41–51. https://doi.org/10.25026/jtpc.v7i1.432

Zhong, F., Chen, Y., Chen, J., Liao, H., Li, Y., & Ma, Y. (2022). Jatrorrhizine: A Review of Sources, Pharmacology, Pharmacokinetics and Toxicity. Frontiers in Pharmacology, 12. https://doi.org/10.3389/fphar.2021.783127

Zhou, J., Hu, J., Liu, J., & Zhang, W. (2024). Elucidating the gastroprotective mechanisms of Imperata cylindrica Beauv.var. major (Nees) C.E.Hubb through UHPLC-MS/MS and systems network pharmacology. Scientific Reports, 14(1). https://doi.org/10.1038/s41598-024-79483-z

Assi, S., Barling, M., Al-Hamid, A., & Cheema, E. (2021). Exploring the adverse effects of chemotherapeutic agents used in the treatment of cervical and ovarian cancer from the patients’ perspective: a content analysis of the online discussion forums. European Journal of Hospital Pharmacy, 28(e1), E35–E40. https://doi.org/10.1136/ejhpharm-2019-002162

Banerjee, P., Kemmler, E., Dunkel, M., & Preissner, R. (2024). ProTox 3.0: A webserver for the prediction of toxicity of chemicals. Nucleic Acids Research, 52(W1), W513–W520. https://doi.org/10.1093/nar/gkae303

Barnett, C. F., Moreno-Ulloa, A., Shiva, S., Ramirez-Sanchez, I., Taub, P. R., Su, Y., Ceballos, G., Dugar, S., Schreiner, G., & Villarreal, F. (2015). Pharmacokinetic, partial pharmacodynamic and initial safety analysis of (-)-epicatechin in healthy volunteers. Food and Function, 6(3), 824–833. https://doi.org/10.1039/c4fo00596a

Bronikowska, J., Szliszka, E., Kostrzewa-Sus?ow, E., Jaworska, D., Czuba, Z. P., Bednarski, P., & Król, W. (2017). Novel structurally related flavones augment cell death induced by rhsTRAIL. International Journal of Molecular Sciences, 18(6). https://doi.org/10.3390/ijms18061211

Bultum, L. E., Tolossa, G. B., Kim, G., Kwon, O., & Lee, D. (2022). In silico activity and ADMET profiling of phytochemicals from Ethiopian indigenous aloes using pharmacophore models. Scientific Reports, 12(1). https://doi.org/10.1038/s41598-022-26446-x

Burmeister, C. A., Khan, S. F., Schäfer, G., Mbatani, N., Adams, T., Moodley, J., & Prince, S. (2022). Cervical cancer therapies: Current challenges and future perspectives. Tumour Virus Research, 13. https://doi.org/10.1016/j.tvr.2022.200238

Eun, T. J., & Perkins, R. B. (2020). Screening for Cervical Cancer. Medical Clinics of North America, 104(6), 1063–1078. https://doi.org/10.1016/j.mcna.2020.08.006

Farid, M., Al Madury, S., Muslim, A. S., & ‘Aini, Z. Q. (2025). Molecular docking study of catharanthus roseus compounds as potential ABL1 inhibitors for leukemia treatment. Acta Chimica Asiana, 8(1), 564–573. https://doi.org/10.29303/aca.v8i1.235

Federico, C., Sun, J., Muz, B., Alhallak, K., Cosper, P. F., Muhammad, N., Jeske, A., Hinger, A., Markovina, S., Grigsby, P., Schwarz, J. K., & Azab, A. K. (2021). Localized Delivery of Cisplatin to Cervical Cancer Improves Its Therapeutic Efficacy and Minimizes Its Side Effect Profile. International Journal of Radiation Oncology Biology Physics, 109(5), 1483–1494. https://doi.org/10.1016/j.ijrobp.2020.11.052

He, Y., Yue, Y., Zheng, X., Zhang, K., Chen, S., & Du, Z. (2015). Curcumin, inflammation, and chronic diseases: How are they linked? Molecules, 20(5), 9183–9213. https://doi.org/10.3390/molecules20059183

Hobbs, C. A., Swartz, C., Maronpot, R., Davis, J., Recio, L., Koyanagi, M., & Hayashi, S. mo. (2015). Genotoxicity evaluation of the flavonoid, myricitrin, and its aglycone, myricetin. Food and Chemical Toxicology, 83, 283–292. https://doi.org/10.1016/j.fct.2015.06.016

Indriyanti, R. A., Ariyanto, E. F., Usman, H. A., Effendy, R. R., & Dhianawaty, D. (2024). Synergistic Effect of Imperata cylindrica Root Extract and Erlotinib on A549 Lung Cancer Cell Viability. Pharmacognosy Journal , 16(3), 656–659. https://doi.org/10.5530/pj.2024.16.103

Jung, Y. K., & Shin, D. (2021). Imperata cylindrica: A review of phytochemistry, pharmacology, and industrial applications. Molecules, 26(5). https://doi.org/10.3390/molecules26051454

Kashyap, N., Krishnan, N., Kaur, S., & Ghai, S. (2019). Risk Factors of Cervical Cancer: A Case-Control Study. Asia-Pacific Journal of Oncology Nursing, 6(3), 308–314. https://doi.org/10.4103/apjon.apjon_73_18

Keshava, R., Muniyappa, N., & Gope, R. (2020). Bioactivity guided fractionation and elucidation of anti-cancer properties of imperata cylindrica leaf extracts. Asian Pacific Journal of Cancer Prevention, 21(3), 707–714. https://doi.org/10.31557/APJCP.2020.21.3.707

Lukac, A., Sulovic, N., Smiljic, S., Ilic, A., & Saban, O. (2018). The Prevalence of the Most Important Risk Factors Associated with Cervical Cancer. Materia Socio Medica, 30(2), 131. https://doi.org/10.5455/msm.2018.30.131-135

Nayim, P., Mbaveng, A. T., Sanjukta, M., Rikesh, J., Kuete, V., & Sudhir, K. (2021). CD24 gene inhibition and TIMP-4 gene upregulation by Imperata cylindrica’s root extract prevents metastasis of CaSki cells via inhibiting PI3K/Akt/snail signaling pathway and blocking EMT. Journal of Ethnopharmacology, 275. https://doi.org/10.1016/j.jep.2021.114111

Nayim, P., Sudhir, K., Mbaveng, A. T., Kuete, V., & Sanjukta, M. (2021). In Vitro Anticancer Activity of Imperata cylindrica Root’s Extract toward Human Cervical Cancer and Identification of Potential Bioactive Compounds. BioMed Research International, 2021. https://doi.org/10.1155/2021/4259777

Roeslan, M. O., & Tasha, G. (2021). Ethanol extract of Imperata Cylindrica leaves inhibits proliferation and migration of HSC-3 cell lines. Dental Journal, 54(3), 150–154. https://doi.org/10.20473/J.DJMKG.V54.I3.P150-154

Setiawati, S., & Hapsari, Y. (2023). Clinical Manifestations, Diagnosis, Management and Prevention of Cervical Cancer. Jurnal Biologi Tropis, 23(4), 382–390. https://doi.org/10.29303/jbt.v23i4.5594

Singh, D., Vignat, J., Lorenzoni, V., Eslahi, M., Ginsburg, O., Lauby-Secretan, B., Arbyn, M., Basu, P., Bray, F., & Vaccarella, S. (2023). Global estimates of incidence and mortality of cervical cancer in 2020: a baseline analysis of the WHO Global Cervical Cancer Elimination Initiative. The Lancet Global Health, 11(2), e197–e206. https://doi.org/10.1016/S2214-109X(22)00501-0

Sulistyowati, E., Hsu, J.-H., Cheng, Y.-B., Chang, F.-R., Chen, Y.-F., & Yeh, J.-L. (2017). Indonesian herbal medicine prevents hypertension-induced left ventricular hypertrophy by diminishing NADPH oxidase-dependent oxidative stress. Oncotarget, 8(49), 86784–86798. www.impactjournals.com/oncotarget

Syah, R. F., & Hidayat, P. (2020). Effects of the alang-alang (Imperata cylindrica) cutting practices to the gall growth. IOP Conference Series: Earth and Environmental Science, 468(1). https://doi.org/10.1088/1755-1315/468/1/012014

Utami, D., Elmaningtyas Zahro, T., Nisa, K., & Farid, M. (2025). In Silico Study: The Potential of Kilemo (Litsea cubeba) Endemic Plant from Kalimantan as Anti-Breast Cancer Through Her2 Inhibition. Jurnal Ilmiah Ibnu Sina, 10(1), 167–181. https://doi.org/10.36387/jiis.v9i2.2352

Yuliana, A., Rahmiyani, I., & Kartika, C. (2023). Molecular Docking and Molecular Dynamics Simulation using Monascus sp. as a Candidate Cervical Cancer Drug. Journal of Tropical Pharmacy and Chemistry, 7(1), 41–51. https://doi.org/10.25026/jtpc.v7i1.432

Zhong, F., Chen, Y., Chen, J., Liao, H., Li, Y., & Ma, Y. (2022). Jatrorrhizine: A Review of Sources, Pharmacology, Pharmacokinetics and Toxicity. Frontiers in Pharmacology, 12. https://doi.org/10.3389/fphar.2021.783127

Zhou, J., Hu, J., Liu, J., & Zhang, W. (2024). Elucidating the gastroprotective mechanisms of Imperata cylindrica Beauv.var. major (Nees) C.E.Hubb through UHPLC-MS/MS and systems network pharmacology. Scientific Reports, 14(1). https://doi.org/10.1038/s41598-024-79483-z




DOI: https://doi.org/10.14421/biomedich.2026.151.127-136

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Copyright (c) 2026 Muhammad Farid, Hanin Fitri Aqilanisa, Jihan Aqila Najwa Ulayya, Gylda Shareefa Carent Nissiara, Murni Ramadhani, Ardestya Rastrani



Biology, Medicine, & Natural Product Chemistry
ISSN 2089-6514 (paper) - ISSN 2540-9328 (online)
Published by Sunan Kalijaga State Islamic University & Society for Indonesian Biodiversity.

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