Article Submission Tutorial.jpg){kind=link}
STUDI IN SILICO AKTIVITAS SENYAWA MINYAK ATSIRI DAUN KEMANGI (Ocimum basilicum L.) SEBAGAI INHIBITOR ENZIM N-acyl-glutamine aminoacylase DARI Corynebacterium sp. UNTUK MENGATASI BAU BADAN
Sari
Bau badan merupakan permasalahan umum yang disebabkan oleh aktivitas bakteri kulit, terutama Corynebacterium sp.,. Enzim N-acyl glutamine aminoacylase (N-AGA) berperan penting dalam proses tersebut, sehingga menjadi target potensial dalam pengendalian bau badan. Daun kemangi (Ocimum basilicum L.) mengandung minyak atsiri dengan berbagai senyawa bioaktif yang berpotensi menghambat aktivitas enzim bakteri. Penelitian ini bertujuan untuk menganalisis potensi senyawa minyak atsiri daun kemangi sebagai inhibitor enzim N-AGA dari Corynebacterium sp. menggunakan pendekatan in silico. Penelitian meliputi molecular docking terhadap senyawa minyak atsiri daun kemangi menggunakan PyRx-AutoDock Vina, analisis interaksi residu asam amino, serta prediksi parameter (ADME) dan toksisitas menggunakan SwissADME dan Toxtree. Triclosan digunakan sebagai kontrol positif. Hasil docking menunjukkan bahwa seluruh senyawa memiliki nilai energi bebas ikatan (ΔG) negatif yang menandakan afinitas pengikatan yang baik terhadap enzim N-AGA. Senyawa myrtenol menunjukkan hasil terbaik dengan nilai ΔG –6,2 kcal/mol serta nilai RMSD 1.215 dan berinteraksi dengan residu asam amino yang sama dengan kontrol positif. Prediksi ADME dan toksisitas menunjukkan bahwa myrtenol memiliki profil drug-likeness yang baik dan tingkat toksisitas rendah. Kesimpulannya, myrtenol berpotensi dikembangkan sebagai kandidat inhibitor alami enzim N-AGA untuk mengatasi bau badan.
Kata kunci: atsiri, bau badan, docking, N-AGA, Ocimum
Teks Lengkap:
PDFReferensi
Arimori, K., et al. (2023). Evaluation of CYP2C19 inhibition potential and pharmacokinetic interaction risk using in silico approaches. Journal of Pharmaceutical Sciences
Az-zahra, F., Afidika, J., Diamantha, S. D. A., Rahmani, A. E., In, S., Senyawa, S., Piper, S., Asetilkolinesterase, E., & Alzheimer, P. (2022). In Silico Study of Betel Leaves Compound ( Piper betle L .) as Acetylcholinesterase ( AChE ) Enzyme Inhibitor in Alzheimer Disease. 2(2), 44–58.
Barboucha, G., Rahim, N., Bramki, A., Boulebd, H., Andolfi, A., Boulacheb, K., Boulacel, A., Salvatore, M. M., & Masi, M. (2025). Comprehensive In Vitro and In Silico Analysis of Antimicrobial and Insecticidal Properties of Essential Oil of Myrtus communis L . from Algeria.
Bhatt, S., Dhiman, S., Kumar, V., Gour, A., Manhas, D., Sharma, K., Ojha, P. K., & Nandi, U. (2022). Assessment of the CYP1A2 Inhibition-Mediated Drug Interaction Potential for Pinocembrin Using In Silico , In Vitro , and In Vivo Approaches.
Cornelissen, F. M. G., Markert, G., Deutsch, G., Antonara, M., Faaij, N., Bartelink, I., Noske, D., Vandertop, W. P., Bender, A., & Westerman, B. A. (2023). Explaining Blood − Brain Barrier Permeability of Small Molecules by Integrated Analysis of Different Transport Mechanisms.
Escher, S. E., Tluczkiewicz, I., Batke, M., Bitsch, A., Melber, C., Kroese, E. D., Buist, H. E., & Mangelsdorf, I. (2020). Evaluation of inhalation TTC values with the database RepDose. Regulatory Toxicology and Pharmacology : RTP, 58(2), 259–274.
Halder, S. K., Sultana, I., Shuvo, M. N., Shil, A., Himel, M. K., Hasan, M. A., & Shawan, M. M. A. K. (2023). In Silico Identification and Analysis of Potentially Bioactive Antiviral Phytochemicals against SARS-CoV-2: A Molecular Docking and Dynamics Simulation Approach. BioMed Research International, 2023.
Hess, A. Y., Ramadhani, S. Z., Andhryanti, R. N., Zhafirah, N., Muljono, F. O., Fardhan, F. M., & Novitasari, D. (2024). Science In Silico Study of Bioactive Compounds in Guava Leaves ( Psidium guajava L .) toward Angiotensin Converting Enzyme ( ACE ) as target for hypertension. Indonesian Journal of Chemical Science, 13(3).
Honma, M. (2020). An assessment of mutagenicity of chemical substances by ( quantitative ) structure – activity relationship. 1–13.
Huang, Y., Wu, P., Ying, J., Dong, Z., & Chen, X. D. (2020).
Mechanistic study on inhibition of porcine pancreatic α- amylase using the flavonoids from dandelion. Food Chemistry, 128610.
Ichsani, L. N., Zahra, C. A., Ramdani, A. R. S., Aprilio, K., Rusdin, A., & Harsoning, T. (2025). In Silico Study of Anti-Breast Cancer Activity of Basil Leaves ( Ocimum basilicum Folium ) against Estrogen Receptor Alpha ( ESRα ) Studi In Silico pada Daun Kemangi ( Ocimum Basilicum Folium ) Sebagai Antikanker Payudara Terhadap Estrogen Reseptor Alfa ( Esrα ). 12(3), 319–328.
Köller, Z., Balint Zoltan Németh, Kiss, B., Nagy, Z. A., Schlosser, G., Magyar, C., Demcsak, A., Sahin-Toth, M., & Pal, G. (2025). To be , or not to be cleaved : Directed evolution of a canonical serine protease inhibitor against active and inactive protease pair identifies binding loop residue critical for prevention of proteolytic cleavage. December 2024, 1–22.
Listyani, T. A., Fauzi, F., Siska Wardani, T., Selangor Malaysia, M., Ilmu, J., Alam,S., Program, S., & Tinggi Ilmu Kesehatan Kendal, S. (2022). In Silico ADME AND Toxicity Studies Of Derivate Phthalimide Compounds As Non-Nucleuside HIV-1 Reverse Transcriptase Inhibitor. Global Health ScienceGroup, 3(1), 17–26.
Marfuati, S., Weni, M., & Putri, I. D. (2024). Antibacterial Activity of Ethyl Acetat Fraction of Basil Leave (Ocimum Basilicum L) Toward Escherichia Coli Growth. Indonesian Journal of Applied Research (IJAR), 5(1), 28–37.
Natsch, A., & Emter, R. (2020). The specific biochemistry of human axilla odour formation viewed in an evolutionary context. Philosophical Transactions of the Royal Society B: Biological Sciences, 375(1800).
Nguyen, T., Duong, V., & Maeng, H.-J. (2021). Pharmaceutical Formulations with P-Glycoprotein Inhibitory Effect as Promising Approaches for Enhancing Oral Drug Absorption and Bioavailability. 1–48.
Ota, T., Kamada, Y., Hayashida, M., Iwao-koizumi, K., & Murata, S. (2016). Combination Analysis in Genetic Polymorphisms of CYP2C19 , CYP2D6 and CYP3A5 in the Japanese Population. 12, 8–12.
Patlewicz, G., Dean, J. L., Gibbons, C. F., Judson, R. S., Keshava, N., Vegosen, L., Martin, T. M., Pradeep, P., Simha, A., Warren, S. H., Gwinn, M. R., & DeMarini, D. M. (2022). Integrating publicly available information to screen potential candidates for chemical prioritization under the Toxic Substances Control Act: A proof of concept case study using genotoxicity and carcinogenicity. 919, 1–23.
Riyadi, P. H., Romadhon, Sari, I. D., Kurniasih, R. A., Agustini, Swastawati, T. W. F., Herawati, V. E., & Tanod, W. A. (2021). SwissADME predictions of pharmacokinetics and drug-likeness properties of small molecules present in Spirulina platensis SwissADME predictions of pharmacokinetics and drug- likeness properties of small molecules present in Spirulina platensis.
Rudden, M., Herman, R., Rose, M., Bawdon, D., Cox, D. S., Dodson, E., Holden, M. T. G., Wilkinson, A. J., James, A. G., & Thomas, G. H. (2020). The molecular basis of thioalcohol production in human body odour. Scientific Reports, 10(1), 1–14.
Singh, K., Tarapcs, S., Gyöngy, Z., Ritter, Z., Batta, G., Bosire, R., Remenyik, J., & Goda, K. (2021). Effects of Polyphenols on P-Glycoprotein ( ABCB1 ) Activity.
Teshima, M., Monobe, K., Okubo, S., & Aoki, S. (2024). Discovery of Antibacterial Compounds with Potential Multi-Pharmacology against Staphylococcus Mur ligase Family Members by In Silico Structure-Based Drug Screening.
Wang, J., Nithianantham, S., Chai, S. C., Jung, Y.-H., Yang, L., WeeOng, H., Li, Y., Zhang, Y., Miller2, D. J., & Chen, T. (2025). Decoding the selective chemical modulation of CYP3A4. Nature Communications, July 2024.
Wojtunik-kulesza, K. A. (2022). Toxicity of Selected Monoterpenes and Essential Oils Rich in These Compounds. Molecules.
Zheng, Y., Chen, X., Liu, Y., dan Wang, J. (2021). Clinical relevance of CYP2C9 inhibition in drug metabolism and pharmacokinetic drug–drug interactions. European Journal of Drug Metabolism and Pharmacokinetics, 46(4), 497–508
DOI: https://doi.org/10.33024/jaf.v11i1.25095
Refbacks
- Saat ini tidak ada refbacks.
##submission.copyrightStatement##
##submission.license.cc.by-nc4.footer##
Diterbitkan Oleh:
Unit Penelitian dan Pengabdian Kepada Masyarakat (UPPM)
Program Studi DIII Analis Farmasi dan Makanan Universitas Malahayati
JL. Pramuka No 27 Kemiling Bandar Lampung
email : jurnal.analisfarmasi@gmail.com
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.
