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

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

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