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

Abstract

Aim: The present in silico study aimed to evaluate the ATP-binding cassette (ABC) transporter inhibition potential of Bulbine frutescens (B. frutescens) phytochemicals. Methods: Several previous studies and databases were used to retrieve the ligands and target protein structure. The molecular docking study was performed using the Auto Dock Tools, and the GROMACS package was applied to accomplish molecular dynamics simulation. Results: Utilizing the molecular docking and simulation approach, ?25 phytochemicals were screened against the ABC transporter protein. Docking score analysis revealed that B. frutescens phytochemical 4?-Demethylknipholone 2?-?-D-glucopyranoside exhibited strong binding on the ABC transporter protein with a minimum binding score -9.8 kcal/mol in comparison to the standard ABC transporter inhibitor diltiazem (-6.86 kcal/mol). Furthermore, molecular dynamics simulation for 4?-Demethylknipholone 2?-?-D-glucopyranoside showed an acceptable root mean square deviation, radius of gyration, root mean square fluctuation, and hydrogen bond, in addition to other lead compounds. Conclusion: The in-silico study demonstrated that B. frutescens phytochemical 4?-Demethylknipholone 2?-?-D-glucopyranoside possesses anti-drug resistance properties and requires further testing in preclinical settings. � 2021 The Author(s).