Endemik Soğanın inhibe edici etkisinin değerlendirilmesi: Hesaplamalı çalışma ile fenolik bileşik ve enzim inhibisyonu analizi

Çok sayıda Allium türü, biyolojik aktivitelerine dayalı olarak tamamlayıcı tıpta kullanılmaktadır. Bu çalışmada, A. kastambulense soğan ekstresinin fenolik içeriği ve enzim inhibisyon yeteneği bilgisayar destekli moleküler kenetlenme çalışmaları incelenmiştir. Soğan ekstraktının enzim inhibisyonu aktivitesi, çalışılan altı enzim için 54.70±1.74 - 134.3±2.12 aralığında IC50'ye sahiptir. Metanol-kloroform soğan ekstresinin ters faz HPLC analizinde kateşin, klorojenik asit, gentisik asit, vanilik asit ve apigenin fenolik bileşenleri temsil eden metabolitler olarak bulunmuştur. Bir flavonoid olan kateşin flavonoid en bol bulunan bileşen olarak tespit edildi. TPC ve TFC değerleri sırasıyla 6.86 ± 0.36 mg g-1 ve 3.22 ± 0.14 mg g-1 olarak hesaplandı. Son olarak, kateşin ligandı, üzerinde çalışılan enzimlere karşı düşük bağlanma enerjisi değerlerine (- 5,778 - -8,872 kcal/mol) sahiptir.

Anahtar Kelimeler:

Allium kastambulense, fenolik bileşik, enzim inhibisyonu, moleküler kenetlenme

Evaluation of inhibitory potency of endemic Onion bulbs: Analysis of phenolic compounds and enzyme inhibition with the computational study

Numerous Allium species have been utilized in complementary medicine based on their biological activities. In the present work, the bulb extract of A. kastambulense was studied for its phenolic content and enzyme inhibition ability assisted by computer-aided molecular docking studies. The evaluation of enzyme inhibition activity of the bulb extract showed that it has 54.70±1.74 134.3±2.12 IC50 for six studied enzymes, respectively. In the reverse-phase HPLC analysis of methanol-chloroform bulb extract, catechin, chlorogenic acid, gentisic acid, vanillic acid, and apigenin were founded to be the represented group of phenolic components. Catechin flavonoid was extensively detected as the most abundant ingredient, and TPC and TFC were calculated at 6.86 ± 0.36 mg g− 1 and 3.22 ± 0.14 mg g− 1. Finally, the catechin ligand has low binding energy values against the studied enzymes with -5.778 - -8.872 kcal/mol.

Keywords:

Allium kastambulense, enzyme inhibition, phenolic compound, molecular docking,

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