Tshidino-Vukeya, S. C.Madala, N. E.Ramabulana, A. T.Manyuwa, Manase2025-11-072025-11-072025-09-05Manyuwa, M. 2025. In-vitro and in-silico evaluation for phytochemicals and anti-diabetic potentials of Trichodesma zeylanicum ethanolic and ethyl acetate extracts. . .https://univendspace.univen.ac.za/handle/11602/3039MSc (Chemistry)Department of Biochemistry and MicrobiologyBackground: Trichodesma zeylanicum (Burm. f) R.Br. belongs to the Boraginaceae family. It is an annual shrub native to Australia, Africa, and Asia. This plant contains phytochemicals with antioxidant and anti-diabetic properties of interest to people with T2DM. The present study was aimed at an in-vitro and in-silico evaluation of phytochemicals and anti-diabetic potentials of ethyl acetate (EA) and ethanol extracts from the leaf, stem, and root of T. zeylanicum. Materials and methods: Trichodesma zeylanicum was collected from Maungani village near the University of Venda. Its leaf, root, and stem were washed, dried in the shade, and ground into powder. Plant part powders were weighed separately and extracted using absolute EA and ethanol. Plant extract filtrates were concentrated using the rotary evaporator. Qualitative biochemical methods, including Thin-layer chromatography (TLC), were used for phytochemical and antioxidant analyses using ascorbic acid, gallic acid, and rutin as standards. The liquid chromatography quadrupole time of flight mass spectrometry (LC-qTOF-MS) technique was used for phytochemical analyses and identifications. In-silico α-amylase, α-glucosidase, and vascular endothelial growth factor receptor 2 (VEGFR2) inhibitory potentials of selected identified phytochemicals were screened using the Protein Data Bank available α-amylase, α-glucosidase, and VEGFR2 by molecular docking methods using acarbose and sorafenib as standard inhibitors. Results: Known and unknown phytochemicals in EA extracts of all of T. zeylanicum organs were analysed and identified. In comparison to EA, it was commonly observed that ethanol showed its potential to extract more bioactive chemicals from T. zeylanicum root (59 mg), stem (58 mg) and leaf (67 mg) extracts, as both percentage yields are high. The DPPH radical scavenging activity of EA root, stem and leaf extracts exceeds that of ethanol plant extracts at low to high concentrations, with the EA leaf extract displaying superior radical scavenging activity of up to 70.259±2.029% at 40 μg/mL when compared to ascorbic acid (86.057±0.610%) [p≤0.001] at the same concentration. Although the ethanol radical scavenging activity of root, stem and leaf extracts was extremely low, the leaf extract radical scavenging activity was moderately promising. TPC in ethanol root (11.489±0.545 μg GAE/mg dried extract), stem (10.753±1.116 μg GAE/mg dried extract) and leaf (47.187±2.300 μg GAE/mg dried extract) extracts surpass the EA root (1.604±0.206 μg GAE/mg dried extract, p ≤ 0.001), stem (2.280±0.844 μg GAE/mg dried extract, p ≤ 0.001) and leaf (2.760±0.086 μg GAE/mg dried extract, p ≤ 0.0001) extracts with ethanol leaf extract depicting significantly higher amount of the phenolic content compared to those of ethanol root and stem extracts (p ≤ 0.001). Among the selected compounds docked against two enzyme markers for diabetes and one protein for wound development, ligand 1A (4-[2,6-Dihydroxy-4-(6,7,8-trihydroxy-2-naphthyl) phenoxy]-3-hydroxy-7-(3,4,5-trihydroxyphenyl) naphthalene-1,2-dione) from EA root extract of T. zeylanicum showed the highest binding affinities when docked against α-amylase (-11,0 kcal/mol), α-glucosidase (-10,2 kcal/mol), and VEGFR2 (-9,6 kcal/mol) in comparison with acarbose (positive control) for α-amylase (-7.4 kcal/mol) and α-glucosidase (-7.8 kcal/mol), and sorafenib (positive control) for VEGFR2 (-8.1 kcal/mol) as inhibitors. The molecular networking displayed closely related human pancreatic α-amylases (AMY2A and AMY2B) and intestinal α-glucosidase (GAA) participating in the metabolism of carbohydrates, together with the involved interacting enzymes leading to T2DM, whereas the kinase VEGFR2 is not in association with these enzymes, although playing a role in wound formation from diabetic patients. Multiple sequence alignment data demonstrated the α-amylase, α-glucosidase and VEGFR2 fully conserved regions (Trp, Lys, Val, Pro, Gly, Ala, Gln, and Ser), which can support their role in digesting carbohydrates and wound formation. Conclusion: Findings in this study demonstrated that the EA root extract of T. zeylanicum contains phytochemicals with anti-diabetic potentials associated with wound healing and antioxidants, suggesting that the root of this plant can serve as a source of phytochemicals with antidiabetic and wound healing properties. Cytotoxicity of ethanol and EA extracts from different organs of T. zeylanicum, molecular dynamic simulation (MD) and an in-vitro α-amylase and α-glucosidase inhibitory activity test are recommended for further research to validate and explore the findings of the molecular docking and safety and efficacy of these plant extracts.1 online resource (xvii, 122 leaves): color illustrationsenUniversity of Vendaα-AmylaseUCTDα-glucosidaseIn-silicophytochemicalsTrichodesma zeylanicum extracts583.94TrichodesmaBoraginaceaeDissertationManyuwa M. In-vitro and in-silico evaluation for phytochemicals and anti-diabetic potentials of Trichodesma zeylanicum ethanolic and ethyl acetate extracts. []. , 2025 [cited yyyy month dd]. Available from:Manyuwa, M. (2025). <i>In-vitro and in-silico evaluation for phytochemicals and anti-diabetic potentials of Trichodesma zeylanicum ethanolic and ethyl acetate extracts</i>. (). . Retrieved fromManyuwa, Manase. <i>"In-vitro and in-silico evaluation for phytochemicals and anti-diabetic potentials of Trichodesma zeylanicum ethanolic and ethyl acetate extracts."</i> ., , 2025.TY - Dissertation AU - Manyuwa, Manase AB - Background: Trichodesma zeylanicum (Burm. f) R.Br. belongs to the Boraginaceae family. It is an annual shrub native to Australia, Africa, and Asia. This plant contains phytochemicals with antioxidant and anti-diabetic properties of interest to people with T2DM. The present study was aimed at an in-vitro and in-silico evaluation of phytochemicals and anti-diabetic potentials of ethyl acetate (EA) and ethanol extracts from the leaf, stem, and root of T. zeylanicum. Materials and methods: Trichodesma zeylanicum was collected from Maungani village near the University of Venda. Its leaf, root, and stem were washed, dried in the shade, and ground into powder. Plant part powders were weighed separately and extracted using absolute EA and ethanol. Plant extract filtrates were concentrated using the rotary evaporator. Qualitative biochemical methods, including Thin-layer chromatography (TLC), were used for phytochemical and antioxidant analyses using ascorbic acid, gallic acid, and rutin as standards. The liquid chromatography quadrupole time of flight mass spectrometry (LC-qTOF-MS) technique was used for phytochemical analyses and identifications. In-silico α-amylase, α-glucosidase, and vascular endothelial growth factor receptor 2 (VEGFR2) inhibitory potentials of selected identified phytochemicals were screened using the Protein Data Bank available α-amylase, α-glucosidase, and VEGFR2 by molecular docking methods using acarbose and sorafenib as standard inhibitors. Results: Known and unknown phytochemicals in EA extracts of all of T. zeylanicum organs were analysed and identified. In comparison to EA, it was commonly observed that ethanol showed its potential to extract more bioactive chemicals from T. zeylanicum root (59 mg), stem (58 mg) and leaf (67 mg) extracts, as both percentage yields are high. The DPPH radical scavenging activity of EA root, stem and leaf extracts exceeds that of ethanol plant extracts at low to high concentrations, with the EA leaf extract displaying superior radical scavenging activity of up to 70.259±2.029% at 40 μg/mL when compared to ascorbic acid (86.057±0.610%) [p≤0.001] at the same concentration. Although the ethanol radical scavenging activity of root, stem and leaf extracts was extremely low, the leaf extract radical scavenging activity was moderately promising. TPC in ethanol root (11.489±0.545 μg GAE/mg dried extract), stem (10.753±1.116 μg GAE/mg dried extract) and leaf (47.187±2.300 μg GAE/mg dried extract) extracts surpass the EA root (1.604±0.206 μg GAE/mg dried extract, p ≤ 0.001), stem (2.280±0.844 μg GAE/mg dried extract, p ≤ 0.001) and leaf (2.760±0.086 μg GAE/mg dried extract, p ≤ 0.0001) extracts with ethanol leaf extract depicting significantly higher amount of the phenolic content compared to those of ethanol root and stem extracts (p ≤ 0.001). Among the selected compounds docked against two enzyme markers for diabetes and one protein for wound development, ligand 1A (4-[2,6-Dihydroxy-4-(6,7,8-trihydroxy-2-naphthyl) phenoxy]-3-hydroxy-7-(3,4,5-trihydroxyphenyl) naphthalene-1,2-dione) from EA root extract of T. zeylanicum showed the highest binding affinities when docked against α-amylase (-11,0 kcal/mol), α-glucosidase (-10,2 kcal/mol), and VEGFR2 (-9,6 kcal/mol) in comparison with acarbose (positive control) for α-amylase (-7.4 kcal/mol) and α-glucosidase (-7.8 kcal/mol), and sorafenib (positive control) for VEGFR2 (-8.1 kcal/mol) as inhibitors. The molecular networking displayed closely related human pancreatic α-amylases (AMY2A and AMY2B) and intestinal α-glucosidase (GAA) participating in the metabolism of carbohydrates, together with the involved interacting enzymes leading to T2DM, whereas the kinase VEGFR2 is not in association with these enzymes, although playing a role in wound formation from diabetic patients. Multiple sequence alignment data demonstrated the α-amylase, α-glucosidase and VEGFR2 fully conserved regions (Trp, Lys, Val, Pro, Gly, Ala, Gln, and Ser), which can support their role in digesting carbohydrates and wound formation. Conclusion: Findings in this study demonstrated that the EA root extract of T. zeylanicum contains phytochemicals with anti-diabetic potentials associated with wound healing and antioxidants, suggesting that the root of this plant can serve as a source of phytochemicals with antidiabetic and wound healing properties. Cytotoxicity of ethanol and EA extracts from different organs of T. zeylanicum, molecular dynamic simulation (MD) and an in-vitro α-amylase and α-glucosidase inhibitory activity test are recommended for further research to validate and explore the findings of the molecular docking and safety and efficacy of these plant extracts. DA - 2025-09-05 DB - ResearchSpace DP - Univen KW - α-Amylase KW - α-glucosidase KW - In-silico KW - phytochemicals KW - Trichodesma zeylanicum extracts LK - https://univendspace.univen.ac.za PY - 2025 T1 - In-vitro and in-silico evaluation for phytochemicals and anti-diabetic potentials of Trichodesma zeylanicum ethanolic and ethyl acetate extracts TI - In-vitro and in-silico evaluation for phytochemicals and anti-diabetic potentials of Trichodesma zeylanicum ethanolic and ethyl acetate extracts UR - ER -