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  • Computational evaluation of bioactive compounds from Vitis vinifera as a novel β-catenin inhibitor for cancer treatment

    • Authors: Adebesin, Ayomide Oluwadarasimi;  Advisor: -;  Participants: Ayodele, Abigail Oluwakemi; Omotoso, Olabode; Akinnusi, Precious Ayorinde; Olubode, Samuel Olawale (2022)

  • This study features a computational approach to screen phytochemicals of V. vinifera against β-catenin, a therapeutic target protein that takes part in carcinogenesis through the wnt pathway by employing molecular docking, pharmacokinetics screening, MM/GBSA, and pharmacophore modeling approach. The molecular docking and binding energy study (Figs. 2 and 3) predicted seven compounds as lead compounds that show a better inhibitory potential when compared with the standard compounds, leucovorin Calcium and Xeloda.
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  • Molecular binding studies of anthocyanins with multiple antiviral activities against SARS-CoV-2

    • Authors: Precious Ayorinde Akinnusi,;  Advisor: -;  Participants: Samuel Olawale Olubode,; Wasiu Adeboye Salaudeen, (2022)

  • The search for ideal drugs with absolute antiviral activity against SARS-CoV-2 is still in place, and attention has been recently drawn to natural products. Several molecular targets have been identified as points of therapeutic intervention. The targets used in this study include SARS-CoV-2 helicase, spike protein, RNA-dependent RNA polymerase, main protease, and human ACE-2. An integrative computer-aided approach, which includes molecular docking, pharmacophore modeling, and pharmacokinetic profiling, was employed to identify anthocyanins with robust multiple antiviral activities against these SARS-CoV-2 targets.
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