Activity of antibacterial compounds from Bacillus subtilis against cellular oncoproteins by in silico approach

Abstract The cellular oncoproteins Caspase-3, Caspase-8 and Nuclear Factor-kappa B (NF-κB) are the factors implicated in several cancers. Synthetic and natural compounds were demonstrated to interact with these oncoproteins. Though bacteria are the source of novel compounds including antimicrobial compounds, their anticancer activity remains elusive. Hence in this study, 10 antibacterial compounds of Bacillus subtilis retrieved from the pubchem database and literature were checked for the ability to bind with the chosen oncoproteins in silico. Among those, the compounds Bacilosarcin C, Lipoamicoumacin D and Lipoamicoumacin C showed higher binding GLIDE scores with Caspase-8 (−13.406), Caspase-3 (−9.955) and NF-κB (−8.702) respectively. The strength of hydrogen bond interactions for Bacilosarcin C, Lipoamicoumacin D and Lipoamicoumacin C with the corresponding oncoproteins were 2.62–3.35 A, 2.05 to 3.15 A and 2.59 to 3.21 A respectively. In the binding of these 10 compounds of Bacillus with NF-κB, Thr, Ser and Gly were commonly involved. Similarly, Asn and Phe with Caspase-3 and Arg and Ser with Caspase-8. It is demonstrated that microbial compounds could be used to design novel drugs against oncoproteins to combat cancer.