GC–MS Profile, Antimicrobial Activity, and In Silico ADMET Evaluation of Major Constituents from Pogostemon cablin (Patchouli) and Juniperus communis (Juniper)

Yıl 2025, Cilt: 2 Sayı: 3, 111 - 122, 02.11.2025

Leyla Güven , Hayrunisa Hancı

https://doi.org/10.62425/crihs.1776763

Öz

Objective: This study aimed to investigate the antimicrobial potential of essential oils obtained from Pogostemon cablin (patchouli) and Juniperus communis (juniper), to identify their major phytoconstituents through GC–MS analysis, and to evaluate the pharmacokinetic properties of the dominant compounds using in silico ADMET tools.
Methods: Essential oils were analyzed by GC–MS. Antimicrobial activity was evaluated against Staphylococcus aureus, Escherichia coli, Klebsiella pneumoniae, Proteus mirabilis, and Pseudomonas aeruginosa using the disc diffusion method. In silico analyses (BOILED-Egg and bioavailability radar models) were employed to predict gastrointestinal absorption, blood–brain barrier penetration, and drug-likeness features of the major compounds.
Results: The analyses revealed chavibetol, caryophyllene, and linalool as the major constituents of P. cablin, whereas methyl salicylate, (-)-terpinen-4-ol, and p-cymene were identified as the predominant compounds in J. communis. P. cablin essential oil exhibited inhibition zones of 36 mm against S. aureus and resistant profiles against Gram-negative bacteria, while J. communis essential oil showed inhibition >40 mm against S. aureus with no activity against Gram-negative strains. In the BOILED-Egg model, chavibetol and linalool were positioned in the yellow region (indicating high gastrointestinal absorption and P-gp–), whereas caryophyllene and linalool were located in the pink region of the bioavailability radar, suggesting favorable drug-likeness. For J. communis, all three major compounds appeared in the yellow region with predicted P-gp–, while (-)-terpinen-4-ol and p-cymene were located in the pink zone of the radar, indicating optimal oral bioavailability.
Conclusion: Both P. cablin and J. communis essential oils demonstrated strong antibacterial activity against S. aureus, though no significant effect was observed against Gram-negative strains. GC–MS analysis and ADMET predictions revealed that the major phytoconstituents possess promising pharmacokinetic properties with potential for further drug development. These findings highlight the therapeutic potential of patchouli and juniper essential oils as natural antimicrobial agents, warranting deeper mechanistic and in vivo investigations.

Anahtar Kelimeler

Pogostemon cablin , Juniperus communis , Essential oil , Antimicrobial activity , ADMET

Pogostemon cablin (Paçuli) ve Juniperus communis (Ardıç) Esansiyel Yağlarının Majör Bileşenlerinin GC–MS Profili, Antimikrobiyal Aktivitesi ve In Silico ADMET Değerlendirmesi

Öz

Amaç: Bu çalışma, Pogostemon cablin (paçuli) ve Juniperus communis (ardıç) türlerinden elde edilen esansiyel yağların antimikrobiyal potansiyelini araştırmayı, GC–MS analizi ile majör fitobileşenlerini tanımlamayı ve baskın bileşiklerin farmakokinetik özelliklerini in silico ADMET araçları kullanarak değerlendirmeyi amaçlamıştır.
Yöntemler: Esansiyel yağlar GC–MS ile analiz edilmiş. Antimikrobiyal aktivite, Staphylococcus aureus, Escherichia coli, Klebsiella pneumoniae, Proteus mirabilis ve Pseudomonas aeruginosa üzerinde disk difüzyon yöntemiyle test edilmiştir. In silico analizlerde (BOILED-Egg ve biyoyararlanım radar modelleri) gastrointestinal absorbsiyon, kan–beyin bariyerini geçebilme ve ilaç benzerliği özellikleri incelenmiştir.
Bulgular: P. cablin için chavibetol, karyofillen ve linalool; J. communis için metil salisilat, (-)-terpinen-4-ol ve p-simen majör bileşikler olarak belirlenmiştir. P. cablin uçucu yağı, S. aureus’a karşı 36 mm inhibisyon zonu göstermiş, Gram-negatif bakterilere karşı ise dirençli profil sergilemiştir. J. communis uçucu yağı ise S. aureus’a karşı >40 mm inhibisyon göstermiş, Gram-negatif türlere karşı aktivite göstermemiştir. BOILED-Egg modelinde chavibetol ve linalool sarı bölgede (yüksek gastrointestinal absorbsiyon ve P-gp–) konumlanırken; karyofillen ve linalool biyoyararlanım radarının pembe bölgesinde yer almış, bu da olumlu ilaç benzerliği göstermiştir. J. communis için üç majör bileşiğin tümü sarı bölgede (P-gp–) bulunmuş, (-)-terpinen-4-ol ve p-simen radarın pembe bölgesinde konumlanarak optimal oral biyoyararlanım göstermiştir.
Sonuç: Hem P. cablin hem de J. communis esansiyel yağları S. aureus’a karşı güçlü antibakteriyel aktivite göstermiş, ancak Gram-negatif türlerde anlamlı bir etki gözlenmemiştir. GC–MS analizi ve ADMET öngörüleri, majör fitobileşenlerin ileri ilaç geliştirme için umut verici farmakokinetik özelliklere sahip olduğunu ortaya koymuştur. Bu bulgular, paçuli ve ardıç esansiyel yağlarının doğal antimikrobiyal ajanlar olarak terapötik potansiyelini vurgulamakta olup, daha derin mekanistik ve in vivo araştırmalar gerekliliğine işaret etmektedir.

Anahtar Kelimeler

Pogostemon cablin , Juniperus communis , Esansiyel yağlar , Antimikrobiyal aktivite , ADMET

Kaynakça

• Bais, S., Gill, N. S., Rana, N., & Shandil, S. (2014). A Phytopharmacological Review on a Medicinal Plant: Juniperus communis. International Scholarly Research Notices, 2014(1), 634723. https://doi.org/10.1155/2014/634723
• Buré, C. M., & Sellier, N. M. (2004). Analysis of the Essential Oil of Indonesian Patchouli (Pogostemon cabin Benth.) Using GC/MS (EI/CI). Journal of Essential Oil Research, 16(1), 17-19. https://doi.org/10.1080/10412905.2004.9698638
• Chouhan, S., Sharma, K., & Guleria, S. (2017). Antimicrobial activity of some essential oils—present status and future perspectives. Medicines, 4(3). https://doi.org/10.3390/medicines4030058
• CLSI. (2017). Performance Standards for Antimicrobial Susceptibility Testing Twenty-seventh informational supplement. M100-S27, Wayne, Pennsylvania.
• Dechayont, B., Ruamdee, P., Poonnaimuang, S., Mokmued, K., & Chunthorng-Orn, J. (2017). Antioxidant and antimicrobial activities of Pogostemon cablin (Blanco) Benth. Journal of Botany, 2017(1), 8310275. https://doi.org/10.1155/2017/8310275
• Donelian, A., Carlson, L. H. C., Lopes, T. J., & Machado, R. A. F. (2009). Comparison of extraction of patchouli (Pogostemon cablin) essential oil with supercritical CO2 and by steam distillation. Journal of Supercritical Fluids, 48(1), 15-20. https://doi.org/10.1016/j.supflu.2008.09.020
• Dung, N., Leclercq, P., Thai, T., & Moi, L. (1990, 12–16 November 1989). Chemical composition of patchouli oil of Vietnam Proceedings of the International Congress of Essential Oils, Fragrances and Flavours, New Delhi, India.
• Galovičová, L., Borotová, P., Valková, V., Ďúranová, H., Štefániková, J., Vukovic, N. L., Vukic, M., & Kačániová, M. (2022). Biological Activity of Pogostemon cablin essential oil and its potential use for food preservation. Agronomy, 12(2). https://doi.org/10.3390/agronomy12020387
• Gonny, M., Cavaleiro, C., Salgueiro, L., & Casanova, J. (2006). Analysis of Juniperus communis subsp. alpina needle, berry, wood and root oils by combination of GC, GC/MS and 13C-NMR. Flavour and Fragrance Journal, 21(1), 99-106. https://doi.org/10.1002/ffj.1527
• Gordien, A. Y., Gray, A. I., Franzblau, S. G., & Seidel, V. (2009). Antimycobacterial terpenoids from Juniperus communis L. (Cuppressaceae). Journal of Ethnopharmacology, 126(3), 500-505. https://doi.org/10.1016/j.jep.2009.09.007
• Hasegawa, Y., Tajima, K., Toi, N., & Sugimura, Y. (1992). An additional constituent occurring in the oil from a patchouli cultivar. Flavour and Fragrance Journal, 7(6), 333-335. https://doi.org/10.1002/ffj.2730070608
• Haziri, A., Faiku, F., Mehmeti, A., Govori, S., Abazi, S., Daci, M., Haziri, I., Bytyqi-Damoni, A., & Mele, A. (2013). Antimicrobial properties of the essential oil of Juniperus communis (L.) growing wild in east part of Kosovo. American Journal of Pharmacology and Toxicology, 8(3), 128. https://doi.org/10.3844/ajptsp.2013.128.133 Höferl, M., Stoilova, I., Schmidt, E., Wanner, J., Jirovetz, L., Trifonova, D., Krastev, L., & Krastanov, A. (2014). Chemical composition and antioxidant properties of juniper berry (juniperus communis l.) essential oil. action of the essential oil on the antioxidant protection of Saccharomyces cerevisiae model organism. Antioxidants, 3(1), 81-98. https://doi.org/10.3390/antiox3010081
• Hu, L. F., Li, S. P., Cao, H., Liu, J. J., Gao, J. L., Yang, F. Q., & Wang, Y. T. (2006). GC–MS fingerprint of Pogostemon cablin in China. Journal of Pharmaceutical and Biomedical Analysis, 42(2), 200-206. https://doi.org/10.1016/j.jpba.2005.09.015
• Junren, C., Xiaofang, X., Mengting, L., Qiuyun, X., Gangmin, L., Huiqiong, Z., Guanru, C., Xin, X., Yanpeng, Y., Fu, P., & Cheng, P. (2021). Pharmacological activities and mechanisms of action of Pogostemon cablin Benth: a review. Chinese Medicine, 16(1), 5. https://doi.org/10.1186/s13020-020-00413-y
• Khaidem, A., Das, M. K., & Ningthoujam, S. S. (2025). Exploring the phytochemical and pharmacological properties of pogostemon oil: a critical review. Annals of Multidisciplinary Research Innovation and Technology, 4(1), 119-127.
• Kuwagata, M., Doi, Y., Saito, H., Tsurumoto, M., Igarashi, T., Nishimura, T., Taquahashi, Y., Hirabayashi, Y., & Kitajima, S. (2024). A 90-day repeated oral dose toxicity study of p-cymene in rats. Fundamental Toxicological Sciences, 11(4), 169-181. https://doi.org/10.2131/fts.11.169
• Linz, M. S., Mattappallil, A., Finkel, D., & Parker, D. (2023). Clinical impact of staphylococcus aureus skin and soft tissue infections. Antibiotics, 12(3).
• Luo, J., Feng, Y., Guo, X., & Li, X. (1999). GC-MS analysis of volatile oil of herba Pogostemonis collected from Gaoyao county. Zhong Yao Cai, 22(1), 25-28.
• Luo, J., Liu, Y., Feng, Y., Guo, X., & Cao, H. (2003). Two chemotypes of Pogostemon cablin and influence of region of cultivation and harvesting time on volatile oil composition. Acta Pharmaceutica Sinica, 38(4), 307-310.
• Masrur, A. K. (2008). Microwave assisted extraction of patchouli essential oil using ethanol as solvent University Putra Malaysia. Serdang, Malaysia.
• Maurya, A. K., Devi, R., Kumar, A., Koundal, R., Thakur, S., Sharma, A., Kumar, D., Kumar, R., Padwad, Y. S., Chand, G., Singh, B., & Agnihotri, V. K. (2018). Chemical Composition, Cytotoxic and Antibacterial Activities of Essential Oils of Cultivated Clones of Juniperus communis and Wild Juniperus Species. Chemistry & Biodiversity, 15(9), e1800183. https://doi.org/10.1002/cbdv.201800183
• Mërtiri, I., Păcularu-Burada, B., & Stănciuc, N. (2024). Phytochemical characterization and antibacterial activity of albanian juniperus communis and juniperus oxycedrus berries and needle leaves extracts. Antioxidants, 13(3). https://doi.org/10.3390/antiox13030345
• Murbach Teles Andrade, B. F., Nunes Barbosa, L., da Silva Probst, I., & Fernandes Júnior, A. (2014). Antimicrobial activity of essential oils. Journal of Essential Oil Research, 26(1), 34-40. https://doi.org/10.1080/10412905.2013.860409
• Pandey, S. K., Gogoi, R., Bhandari, S., Sarma, N., Begum, T., Munda, S., & Lal, M. (2022). A comparative study on chemical composition, pharmacological potential and toxicity of Pogostemon cablin Linn., (Patchouli) Flower and Leaf Essential Oil. Journal of Essential Oil Bearing Plants, 25(1), 160-179. https://doi.org/10.1080/0972060X.2021.2013325
• Pinho Mariana, G., Götz, F., & Peschel, A. (2025). Staphylococcus aureus: a model for bacterial cell biology and pathogenesis. Journal of Bacteriology, 207(8), e00106-00125. https://doi.org/10.1128/jb.00106-25
• Polat Sağsöz, N., Güven, L., Gür, B., Cengiz, M., Vejselova Sezer, C., Orhan, F., & Barış, Ö. (2025). Potential of herbal essential oils as denture cleansers against biofilm formation on dental acrylic resin: in vitro and in silico approaches. Journal of Chemistry, 2025(1), 4595925. https://doi.org/10.1155/joch/4595925
• Protox3. (August 14, 2025). https://tox.charite.de /protox3
• PubChem (2025). https://pubchem.ncbi.nlm.nih.gov
• Silva-Filho, S. E., Wiirzler, L. A. M., Cavalcante, H. A. O., Uchida, N. S., de Souza Silva-Comar, F. M., Cardia, G. F. E., da Silva, E. L., Aguiar, R. P., Bersani-Amado, C. A., & Cuman, R. K. N. (2016). Effect of patchouli (Pogostemon cablin) essential oil on in vitro and in vivo leukocytes behavior in acute inflammatory response. Biomedicine & Pharmacotherapy, 84, 1697-1704. https://doi.org/10.1016/j.biopha.2016.10.084
• Srivastava, S., Lal, R. K., Singh, V. R., Rout, P. K., Padalia, R. C., Yadav, A. K., Bawitlung, L., Bhatt, D., Maurya, A. K., Pal, A., Bawankule, D. U., Mishra, A., Gupta, P., & Chanotiya, C. S. (2022). Chemical investigation and biological activities of Patchouli (Pogostemon cablin (Blanco) Benth) essential oil. Industrial Crops and Products, 188, 115504. https://doi.org/https://doi.org/10.1016/j.indcrop.2022.115504
• Swamy, M. K., & Sinniah, U. R. (2015). A comprehensive review on the phytochemical constituents and pharmacological activities of Pogostemon cablin benth: An aromatic medicinal plant of industrial importance. Molecules, 20(5), 8521-8547. https://doi.org/10.3390/molecules20058521
• SwissADME. (August 13, 2025). http://www.swissadme.ch/
• Vasilijević, B., Knežević-Vukčević, J., Mitić-Ćulafić, D., Orčić, D., Francišković, M., Srdic-Rajic, T., Jovanović, M., & Nikolić, B. (2018). Chemical characterization, antioxidant, genotoxic and in vitro cytotoxic activity assessment of Juniperus communis var. saxatilis. Food and Chemical Toxicology, 112, 118-125. https://doi.org/10.1016/j.fct.2017.12.044