In Silico Analysis and Functional Characterization of Antimicrobial and Insecticidal Vicilin from Moth Bean ( Vigna aconitifolia (Jacq.) Marechal) Seeds.

Vicilin has nutraceutical potential and different noteworthy medicative health-promoting biotic diversions, and it is remarkable against pathogenic microorganisms and insects. In this study, Vigna aconitifolia vicilin ( Vac V) has been identified and characterized from the seed of Vigna aconitifolia (Jacq.) Marechal (Moth beans). LC-MS/MS analysis of Vac V provided seven random fragmented sequences comprising 238 residues, showing significant homology with already reported Vigna radiata vicilin ( Vra V). Vac V was purified using ammonium sulfate precipitation (60%) followed by size exclusion chromatography on Hi-Load 16/60 Superdex 200 pg column and anion-exchange chromatography (Hi trap Q FF column). Purified Vac V showed a major ~50 kDa band and multiple lower bands on 12% sodium dodecyl sulfate polyacrylamide gel electrophoresis (SDS-PAGE) under both reduced and non-reduced conditions. After all, a three-dimensional molecular structure of Vac V was predicted, which showed β-sheeted molecular conformation similar to crystallographic structure of Vra V. All Vicilins from V . aconitifolia and other plants were divided into six sub-groups by phylogenetic analysis, and Vac V shared a high degree of similarity with vicilins of Vigna radiata , Pisum sativum , Lupinus albus , Cicer arietinum and Glycine max . Additionally, Vac V (20 μg) has significant growth inhibition against different pathogenic bacteria along strong antifungal activity (50 μg). Likewise, Vac V (3.0 mg) produced significant growth reduction in Rice Weevil Sitophilus oryzae larvae after 9 days compared with control. Furthermore, by using MMT assay, the cytotoxicity effect of Vac V on the growth of HepG2 liver cancerous cells was tested. Vac V showed cytotoxicity against the HepG-2 line and the acquired value was 180 µg after 48 h. Finally, we performed molecular docking against caspase-3 protein (PDB ID: 3DEI) for Vac V bioactive receptor interface residues. Hence, our results reveal that Vac V, has nutraceutical potential and moth beans can be used as a rich resource of functional foods.