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From: Bulbine frutescens phytochemicals as novel ABC-transporter inhibitor: a molecular docking and molecular dynamics simulation study

<i>Bulbine frutescens</i> phytochemicals as novel ABC-transporter inhibitor: a molecular docking and molecular dynamics simulation study

Figure 3. The MM-GBSA analysis and predicted IC₅₀ of B. frutescens phytochemicals: (A) MM-GBSA analysis of unbound ABC transporter and lead phytochemical 4’-Demethylknipholone 2’-β-D-glucopyranoside-ABC transporter complex; and (B) regression analysis for the prediction of IC₅₀ value of B. frutescens identified phytochemicals against P-glycoprotein. MM-GBSA: Molecular Mechanics/Generalized Born Model and Solvent Accessibility; ABC transporter: ATP-binding cassette transporter; pIC₅₀: Prediction of inhibitory concentration; B. frutescens: Bulbine frutescens