Modeling of the Phytophthora capsici cellulose synthase 3 and its inhibitors activity assay

BACKGROUND: Phytophthora capsici is a devastating pathogen for crop. Cellulose synthase 3 (CesA3) is a target for many potential fungicides such as valinamide derivatives. However, the 3-dimensional structure (3-DS) of CesA3 in Phytophthora capsici was still unknown. RESULTS: Here CesA3 protein sequence was retrieved from the NCBI protein sequence database We did the 3-DS structural modeling for CesA3 and used molecular dynamics to optimize the model. The model was further validated by the Ramachandran plot in PROCHECK program. Two series of new valinamide compound were synthesized and tested for its biological activity. The docking data obtained by the model perfectly matched with the biometric data, indicating that the model is valid. Moreover, docking study data revealed the mechanism of action of inhibitors on target enzymes. CONCLUSION: The 3-DS structural model was analyzed from the perspective of the biocide receptor, the structure of the target protein and the mechanism of action of the compound. It provides a new perspective for the design of new fungicides. © 2019 Society of Chemical Industry.