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

Yunus Başar; Musa Karadağ

Article Details

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

Authors:

Yunus Başar | Musa Karadağ

Publisher:

Siirt University

Main Topics:

Bitki Biyokimyası | Doğal Ürünler ve Biyoaktif Bileşikler

Journal:

Türkiye Teknoloji ve Uygulamalı Bilimler Dergisi Vol.5 Issue 1, pp.12-22

Document Type:

Article

Publication Date:

5/2024

Document Language:

English

Document ID (Org No.):

2001317838

pISSN:

2528-8652

Keywords:

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-MSMS. 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 kcalmol, 6.2 kcalmol 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.

 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-MSMS. 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 kcalmol, 6.2 kcalmol 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.

 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-MSMS. 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 kcalmol, 6.2 kcalmol 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.

 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-MSMS 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 kcalmol, 6.2 kcalmol sırasıyla belirlendi. Böylece bu çalışma ile kumarin bileşiğinin bu enzimlere karşı aktivitesinin in vitro çalışmalara fikir verebileceği düşünülmektedir.

Article Details

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

Authors:

Yunus Başar | Musa Karadağ

Publisher:

Siirt University

Main Topics:

Bitki Biyokimyası | Doğal Ürünler ve Biyoaktif Bileşikler

Journal:

Türkiye Teknoloji ve Uygulamalı Bilimler Dergisi Vol.5 Issue 1, pp.12-22

Document Type:

Article

Publication Date:

5/2024

Document Language:

English

Document ID (Org No.):

2001317838

pISSN:

2528-8652

Lavandula officinalis

lavender

coumarin

anticancer

antibacterial

MolDock.Lavandula officinalis

lavanta

kumarin

antikanser

antibakteriyel

MolDock.

Issues

Article Details

Authors: Yunus Başar | Musa Karadağ

Publisher: Siirt University

Main Topics: Bitki Biyokimyası | Doğal Ürünler ve Biyoaktif Bileşikler

Journal: Türkiye Teknoloji ve Uygulamalı Bilimler Dergisi Vol.5 Issue 1, pp.12-22

Document Type: Article

Publication Date: 5/2024

Document Language: English

Document ID (Org No.): 2001317838

pISSN: 2528-8652

Issues

Authors:

Yunus Başar | Musa Karadağ

Publisher:

Siirt University

Main Topics:

Bitki Biyokimyası | Doğal Ürünler ve Biyoaktif Bileşikler

Journal:

Türkiye Teknoloji ve Uygulamalı Bilimler Dergisi Vol.5 Issue 1, pp.12-22

Document Type:

Article

Publication Date:

5/2024

Document Language:

English

Document ID (Org No.):

2001317838

pISSN:

2528-8652