<i>In vitro</i> and <i>in silico</i> analysis for elucidation of antioxidant potential of Djiboutian Avicennia Marina (Forsk.) Vierh. phytochemicals
Creators: name: Mohamed, Ahmed Said
name: Elmi, Abdirahman
name: Spina, Rosella
name: Kordofani, Maha A. Y.
name: Laurain-Mattar, Dominique
name: Nour, Hassan
name: Abchir, Oussama
name: Chtita, Samir
Publisher: name: Taylor & Francis
Year: 2023
Subjects: subject: Biochemistry
subject: Biotechnology
subject: Chemical Sciences not elsewhere classified
subject: Ecology
subject: FOS: Biological sciences
subject: Inorganic Chemistry
subject: FOS: Chemical sciences
subject: Plant Biology

description: The present work aims to study the phytochemical composition, the antioxidant capacity of the crude extracts, and the fraction of extract giving the best antioxidant activity of <i>Avicennia marina</i>. The leaves contain high TFC compared to other parts of the plant, whereas fruits have the highest amount of TPC. Fat-soluble pigments are strongly present in the leaves of <i>Avicennia marina</i> i.e. β-carotene, lycopene, chlorophyll <i>a</i>, and chlorophyll <i>b</i>. The crude methanolic flower extracts showed strong DPPH and ABTS radical scavenging activity with IC50 values of 0.30 and 0.33 mg/mL respectively compared to the leaf and stem methanolic extracts for the DPPH and ABTS models with a value IC<sub>50</sub> greater than 1 mg/mL. The crude fruit extract shows good activity with the ABTS model, unlike the DPPH model whose IC<sub>50</sub> values are 0.95 and 0.38 mg/mL, respectively. Fractionation improved the antioxidant effect of crude flower extract. The ethyl acetate fraction exhibits the best antioxidant activity for both DPPH and ABTS methods with IC<sub>50</sub> values of 0.125 and 0.16 mg/mL. The HR–LCMS/MS led to the identification of 13 compounds: 6 flavonoids and 7 iridoid glycoside compounds in the different parts of the plant. A bioinformatics study was performed to evaluate the antioxidant activity of the three major Iridoid glycosides towards the target protein Catalase compound II through free binding energy. Out of these three iridoid glycosides, compound <b>C10</b> does not represent any toxicity, unlike <b>C8</b> and <b>C9</b> which showed an irritancy effect. Furthermore, molecular dynamics shows good stability of the <b>C10–</b>2CAG complex. 
HighlightsExtraction and fractionation of different part (leaf, stem, flower and fruit) of <i>Avicennia marina</i>.Botanical description and phytochemical analysis of crude extract methanolic. Investigation by HR-LCMS characterization of polyphenols and iridoid glycosides.Evaluation the antioxidant activity of crudes extracts methanolics by two methods <i>in vitro</i> DPPH and ABTS.Antioxidant activity of the fraction of the crude flower extracts presenting the best biological response.Evaluate the contribution of three major compounds 2′-Cinnamoylmussaenosidic acid, 10-O-[E-Cinnamoyl]-geniposidic acid and 10-O-[(E)-<i>p</i>-Coumaroyl]-geniposidic acid in the ethyl acetate fraction on the antioxidant activity through docking and dynamic molecular. Extraction and fractionation of different part (leaf, stem, flower and fruit) of <i>Avicennia marina</i>. Botanical description and phytochemical analysis of crude extract methanolic. Investigation by HR-LCMS characterization of polyphenols and iridoid glycosides. Evaluation the antioxidant activity of crudes extracts methanolics by two methods <i>in vitro</i> DPPH and ABTS. Antioxidant activity of the fraction of the crude flower extracts presenting the best biological response. Evaluate the contribution of three major compounds 2′-Cinnamoylmussaenosidic acid, 10-O-[E-Cinnamoyl]-geniposidic acid and 10-O-[(E)-<i>p</i>-Coumaroyl]-geniposidic acid in the ethyl acetate fraction on the antioxidant activity through docking and dynamic molecular. Communicated by Ramaswamy H. Sarma