Phytochemical Content Analysis of Different Lavandula Officinalis Extracts by LC-ESI-MS/MS and In Silico Molecular Docking Studies

Year 2024, Volume: 5 Issue: 1, 12 - 22, 22.05.2024

Yunus Başar , Musa Karadağ

Abstract

Lavandula officinalis (lavender) is an evergreen, shrub-like, flowering, and perennial plant species that is generally distributed in the Mediterranean region. Lavender is rich in secondary metabolites such as essential oil, tannins, anthocyanins, minerals, saponins, flavonoids, and phenolic acids. Secondary metabolites in plants show many biological activities such as antioxidant, antimutagenic, anticarcinogenic, anti-inflammatory, anticancer, antiproliferative, and antimicrobial. In this study, the lavender plant of aboveground part was extracted with 5 different solvents (hexane, chloroform, ethyl acetate, methanol, and water). The resulting extraction was analyzed for phytochemical content by LC-ESI-MS/MS. According to the analysis results, it was seen that the main component of 5 different extracts was the coumarin compound. The interactions of the coumarin compound, determined as the main component of lavender, which is known to have antibacterial and anticancer activity in the literature, with anticancer (topoisomerase II, alpha) and antibacterial (glucosamine-6-phosphate) enzymes were calculated theoretically by the molecular docking (MolDock) method. As a result, the moldock score (82.55, 60.26) and binding energies (5.9 kcal/mol, 6.2 kcal/mol) from the interactions of the coumarin compound with topoisomerase II, alpha, and glucosamine-6-phosphate enzymes were determined, respectively. Thus, this study may provide insight into in vitro studies on the activity of coumarins against these enzymes.

Keywords

Lavandula officinalis, lavender, coumarin, anticancer, antibacterial, MolDock.

Farklı Lavandula Officinalis Ekstraktlarının LC-ESI-MS/MS ile Fitokimyasal İçerik Analizi ve İn Siliko Moleküler Yerleştirme Çalışmaları

Abstract

Lavandula officinalis (lavanta), genel olarak Akdeniz bölgesinde yayılış gösteren, yapraklarını dökmeyen çalı şeklinde çiçekli çok yıllık bir bitki türüdür. Lavanta, uçucu yağ, tanenler, antosiyaninler, mineraller, saponinler, flavonoidler ve fenolik asitler gibi sekendor metebolitler açısından zengin içeriğe sahiptir. Bitkilerdeki sekonder metebolitler, antioksidan, antimutajenik, antikarsinojenik, antiinflamatuar, antikanser, antiproliferatif ve antimikrobiyal gibi birçok biyolojik aktivite göstermektedir. Çalışmamızda lavanta bitkisinin 5 farklı çözücü (hekzan, kloroform, etil asetat, metanol ve su) ile ekstrakste edilmiştir. Elde edilen ekstraksiyon LC-ESI-MS/MS ile fitokimyasal içerik analizi yapılmıştır. Analiz sonucuna göre 5 farklı ekstrkta ana bileşenin kumarin olduğu görüldü. Literatürde antibakteriyel ve antianser aktiviteye sahip olduğu bilinen lavantadaki ana bileşen olarak belirlenen kumarin bileşiğinin antikanser (topoizomeraz II, alfa) ve antibakteriyel (glukozamin-6-fosfat) enzimlerle etkileşimleri moleküler doking metodu ile teorik olarak hesaplandı. Sonuç olarak kumarin bileşiğinin, topoizomeraz II, alfa ve glukozamin-6-fosfat enzimleriyle etkileşimlerinin moldock skoru (82.55, 60.26) ve bağlanma enerjileri (5.9 kcal/mol, 6.2 kcal/mol) sırasıyla belirlendi. Böylece bu çalışma ile kumarin bileşiğinin bu enzimlere karşı aktivitesinin in vitro çalışmalara fikir verebileceği düşünülmektedir.

Keywords

Lavandula officinalis, lavanta, kumarin, antikanser, antibakteriyel, MolDock.

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