GCMS profiling and molecular docking of antioxidant compounds partially purified from Ehretia laevis

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.