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Imelda, Deswita E., Suryati
   Antioxidant Properties of Ethyl Acetate Fraction of Sungkai Leaves (Peronema Canescens Jack): Experimental and Computational Approaches / Imelda, Deswita E., Suryati. - URL: https://vestniken.bmstu.ru/catalog/chem/orch/1211.html (дата обращения: 05.03.2026) // Вестник МГТУ им. Н. Э. Баумана. Сер. Естественные науки. - 2025. - № 4. - С. 134-155.

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This research aimed to evaluate the antioxidant activity of the ethyl acetate fraction of Sungkai leaves experimentally and computationally. The secondary metabolites were analyzed using LC-MS/MS. Experimentally, antioxidant activity was analyzed using the DPPH method and theoretical antioxidant properties were determined using the density functional theory (DFT)/B3LYP/6-31G method. The antioxidant activity of the ethyl acetate fraction of Sungkai leaves has an IC50 62.879 ± 0.43 mg/L. The total phenolic content obtained was 99.00 ± 2.96 mgGAE/gram sample. Characterization using LC-MS/MS obtained five compounds with the highest composition: (3R)-sophorol, physcion, isorhamnetin, pilosin, and takakin. Calculation of global reactivity value shows that the isorhamnetin compound is the most reactive with a bandgap is 3.6838 eV, chemical potential of 3.6416 eV, hardness of 1.8419 eV, and softness of 0.5429 eV. The mechanism of proton and electron transfer in all test compounds is easier through the HAT mechanism because it has a smaller BDE energy compared to the total energy of IP + PDE and PA + ETE. The conclusion is that the ethyl acetate fraction has quite good antioxidant activity, especially the isorhmanetin compound Please cite this article as: Imelda, Deswita E., Suryati. Antioxidant properties of ethyl acetate fraction of Sungkai leaves (Peronema canescens Jack): experimental and computational approaches. Herald of the Bauman Moscow State Technical University, Series Natural Sciences, 2025, no. 4 (121), pp. 134–155. EDN: SIPYMD