Identification of effective membrane efflux transporters against β‐amyrin through molecular docking approach

Abstract

BACKGROUND Metabolic engineering techniques in microorganisms can produce high‐value complex metabolites. However, this efficiency was frequently hampered by toxic‐compounds produced due to the engineering of foreign genes. Comparatively, to other strategies, the efflux transporter engineering strategy is efficient to create a pulling effect at the downstream of the biosynthetic pathway, generally enhancing the cultural vitality and the total production yields due to which wild strains can withstand toxic compounds. However, it was difficult to select hundreds of transporters for the possible efflux of β‐amyrin. Thus, in silico approaches were used to explore the binding sites of the transporters and identify the stable binding patterns of transporters for the possible efflux of β‐amyrin. RESULTS A total 111 transporters were shortlisted having the ability to transport different compounds. Molecular docking analyses elucidated that YajR, UraA, GlcPse, and LeuT, transporters have strong binding affinities against β‐amyrin having least binding energies of −13.6, −13.4, −12.2, and − 11.9 kcal/mol, respectively. CONCLUSION For the first time, it was observed that the mentioned top‐ranked transporters might be the better option to efflux β‐amyrin for being effectively bound within the enclosed active site. These novel findings based on computational docking analyses may be momentous to enhance the metabolites production in the microorganism. © 2019 Society of Chemical Industry