Comparative computational study to augment UbiA prenyltransferases inherent in purple photosynthetic bacteria cultured from mangrove microbial mats in Qatar for coenzyme Q biosynthesis.

Coenzyme Q (CoQ) is a powerful antioxidant with a myriad of applications in healthcare and cosmetic industries. The most effective route of CoQ production is microbial biosynthesis. In this study, four CoQ biosynthesizing purple photosynthetic bacteria:  and , were identified using 16S rRNA sequencing of enriched microbial mat samples obtained from Purple Island mangroves (Qatar). The membrane bound enzyme 4-hydroxybenzoate octaprenyltransferase (UbiA) is pivotal for bacterial biosynthesis of CoQ. The identified bacteria could be inducted as efficient industrial bio-synthesizers of CoQ by engineering their UbiA enzymes. Therefore, the mutation sites and substitution residues for potential functional enhancement were determined by comparative computational study. Two mutation sites were identified within the two conserved Asp-rich motifs, and the effect of proposed mutations in substrate binding affinity of the UbiA enzymes was assessed using multiple ligand simultaneous docking (MLSD) studies, as a groundwork for experimental studies.