Antibacterial and Antioxidant Activities, in silico Molecular Docking, ADMET and DFT Analysis of Compounds from Roots of Cyphostemma cyphopetalum

Teshome Degfie,1 Japheth O Ombito,2 Taye B Demissie,2 Rajalakshmanan Eswaramoorthy,3 Aman Dekebo,1,4 Milkyas Endale1 1Department of Applied Chemistry, School of Applied Natural Science, Adama Science and Technology University, Adama, Ethiopia; 2Department of Chemistry, University of Botswana, Gaborone, Botswana; 3Department of Biomaterials, Saveetha Dental College and Hospitals, Saveetha Institute of Medical and Technical Sciences, Saveetha University, Chennai, India; 4Institute of Pharmaceutical Sciences, Adama Science and Technology University, Adama, EthiopiaCorrespondence: Milkyas Endale; Teshome Degfie, Department of Applied Chemistry, School of Applied Natural Science, Adama Science and Technology University, P.O. Box 1888, Adama, Ethiopia, Email milkyas.endale@astu.edu.et; teshome2degfie@yahoo.comBackground: Cyphostemma cyphopetalum is a medicinal plant traditionally used to treat various ailments. Limited studies on C. cyphopetalum inspired us to investigate the chemical nature and therapeutic potential of the plant.Methods: Silica gel column chromatographic separation was used for isolation. 1D and 2D NMR spectroscopic analysis and literature data were used for structural elucidation. Agar well diffusion assay was used for evaluation of antibacterial activity against E. coli, P. aeruginosa, and S. aureus. DPPH assay was used to evaluate radical scavenging activities. Molecular docking was done by AutoDock Vina 4.2 open-source program. DFT calculations were performed using the Gaussian 16 program package.Results: Dichloromethane/methanol (1:1) roots extract afforded a new hydroxyl-spongiane diterpenoid lactone derivative, 3-hydroxyisoagatholactone ( 1), along with β-sitosterol ( 2) and ϵ-viniferin ( 3) whereas methanol extract afforded trans-resveratrol ( 4), gnetin H ( 5), tricuspidatol A ( 6), ϵ-viniferin-diol ( 7) and parthenostilbenin B ( 8). At 50 μg/mL, compound 3 recorded the highest inhibition against E. coli (8.55 ± 0.45