In Silico Analysis and Functional Characterization of Antimicrobial and Insecticidal Vicilin from Moth Bean ( (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, vicilin (V) has been identified and characterized from the seed of (Jacq.) Marechal (Moth beans). LC-MS/MS analysis of V provided seven random fragmented sequences comprising 238 residues, showing significant homology with already reported vicilin (V). 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 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 V was predicted, which showed β-sheeted molecular conformation similar to crystallographic structure of V. All Vicilins from . and other plants were divided into six sub-groups by phylogenetic analysis, and V shared a high degree of similarity with vicilins of , , , and . Additionally, V (20 μg) has significant growth inhibition against different pathogenic bacteria along strong antifungal activity (50 μg). Likewise, V (3.0 mg) produced significant growth reduction in Rice Weevil larvae after 9 days compared with control. Furthermore, by using MMT assay, the cytotoxicity effect of V on the growth of HepG2 liver cancerous cells was tested. 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 V bioactive receptor interface residues. Hence, our results reveal that V, has nutraceutical potential and moth beans can be used as a rich resource of functional foods.