Molecular characterization and in silico evaluation of surfactins produced by endophytic bacteria from Phanera splendens .

The (Kunth) Vaz. is a medicinal plant that is used in traditional medicine for the treatment of various diseases, such as malaria. This plant presents highly efficient endophytic bacterial isolates with biocontrol properties. sp. is responsible for the production of a variety of non-ribosomal synthesized cyclic lipopeptides which highlight the surfactins. Surfactins have a wide range of antimicrobial activity, including antiplasmodial activity. There is scientific evidence that surfactin structure 2d-01 can be a potent inhibitor against by acting on the Sir2A protein as the target. The genome encodes two known sirtuins, Sir2A and Sir2B, where Sir2A is a regulator of asexual growth and var gene expression. Herein, we have identified six surfactins produced by endophytic bacteria and performed analysis to elucidate the binding mode of surfactins at the active site of the Sir2A enzyme. Among the characterized surfactins, 1d-02 showed the highest affinity for the Sir2A enzyme, with binding energy values equal to -45.08 ± 6.0 and -11.95 ± 0.8 kcal/mol, using MM/GBSA and SIE methods, respectively. We hope that the information about the surfactin structures obtained in this work, as well as the potential binding affinity with an important enzyme from , could contribute to the design of new compounds with antimalarial activity.