In silico characterization, phylogeny and molecular docking of the Bowman-Birk type protease inhibitor in species from Phaseoleae tribe

The subfamily Papilionoideae (Fabaceae) has approximately 32 tribes, the Phaseoleae tribe being the largest, with about 90 genera and 1,600 species, distributed in seven subtribes. This tribe has a great diversity of species of economic importance as a source of human and animal food. They also stand out for the presence of the Bowman-Birk-type protease inhibitor (BBI), which is well recognized for its insecticidal action. Thus, the objectives of this research were to characterize, compare and identify conserved domains in BBI sequences from different species of the tribe Phaseoleae; perform phylogenetic analysis; develop three-dimensional models and molecular docking. 23 BBI sequences from Phaseoleae species were analyzed. Physicochemical parameters, presence of signal peptide cleavage sites, domain identification and estimation of functional effects were performed by ProtParam, TOPCONS, Prodom and SNAP2, respectively. The MEGA 7 program was used to construct the phylogenetic tree using the Maximum Likelihood method. The prediction, evaluation and validation analyzes of the tertiary structure of the models were obtained by the GalaxyTBM, UCSF Chimera, SAVES and ProSA-web servers and the ClusPro-2.0 SPPIDER servers for the molecular docking analysis. For all species, the isoelectric point showed a slightly acidic character. Two functional domains have been identified in the BBI sequences. From the molecular docking analysis it was possible to show interface residues. Cluster analysis was consistent with the most recent phylogenies of the analyzed species.