GCMS profiling
and molecular docking of antioxidant compounds partially purified from Ehretia laevis
Vivek K., Abdhul K., Mahendran D., Karthik S. and Senthil Kumar V.
Res. J. Biotech.; Vol. 20(1); 93-104;
doi: https://doi.org/10.25303/201rjbt0930104; (2025)
Abstract
The present objective was to assess the phytochemical and in vitro antioxidant properties
of Ehretia laevis ethyl acetate extract. Antioxidant activity was measured using
the DPPH standard technique followed by purification using a solvent gradient based
column and TLC. The DPPH positive fractions were analyzed using a gas chromatography
technique. It was discovered that chloroform was more elute than hexane gradient
in 22 distinct solvent gradient systems. Elution of fraction with hexane and water
alone showed poor fractionation and no scavenging potential. Chloroform and methanol
gradients gave maximum fractionation. Solvent chloroform/methanol at 1:1 ratio and
at 3:7 ratio showed 74.6±1.15 66.6±1.17% DPPH free radical scavenging respectively.
Fractions with Rf 0.64,0.73,0.82,0.9 cm exhibited strong free radical activity and
their GCMS reveals presence of frequent novel compounds N-(t-butyl)-2-benzoylbenzamide,
1H-indolederivative, epoxycyclodecane-1-carboxylate, Naphtho[2,1-b]furan-6-carboxylic
acid, 2(3H)-Furanone, 2-Fluoro-5-trifluoromethylbenzoic and isoquinolinone. In silico
analysis reveals that the target having 5 active pockets were interacted with selected
drug. The binding affinities of N'-acetyl-hydrazide ranged from −7.9 and 4-Fluoro-n-(2-methyl-1,3-dioxo-2,3-dihydro-1h-isoindol-5-yl)benzamide
binding activity was -8.9kcal/mol.
According to the docked results, both compounds have the greatest affinity for the
cancer target prptein and exhibit superior interaction with conserved catalytic
residues. Additionally, ADMET experiments indicated that the phytochemicals' pharmacokinetics
and toxicity characteristics were within acceptable bounds. According to the docked
data, both compounds exhibit superior interaction with conserved catalytic residues
and have the highest affinity for the epidermal growth factor. The presence of novel
phytoconstituents' and their interaction ability promotes the traditional usage
of E. laevis and offers crucial data for the development of cancer drugs.
