In silico screening of green mussel (Perna viridis) ecdysterone as a freshwater lobster (Cherax quadricarinatus) molting agent

The death of freshwater lobsters often occurs at the molting stage due to cannibalism, for that reason, uniformity in molting time must be attained to prevent loss. Ecdysterone compounds have the potential to be used as a consistent molting agent. LC-HRMS analysis of green mussel extract revealed the presence of steroid substances of the ecdysteroid type (ecdysterone). This type of steroid plays important role in the occurrence of molting, embryogenesis, and metamorphosis in crustaceans. In silico predictions of ecdysterone molecules’ mechanisms are made in this study. A technique called docking identification uses the binding affinity value to forecast the intensity of the interaction between the receptor and the ligand. The stronger the connection between the receptor and the ligand, the more negative the value. Once the binding affinity value has been determined, it is required to use the LigPlot program to conduct additional analysis, specifically the interaction of amino acids between the protein and the ligand. The results of Docking Bioactive Orthoshipon show that Ecdysterone has a binding affinity of -6.6 kcal/mol, and LigPlot visualization results of hydrophobic bonds are ALA127, TYR126, ASN123, ARG75, GLU1, PHE42, and ARG72, while the interaction in hydrogen bonds is a distance between the ligand and the protein, i.e., Protein EcR1 has a bond distance with Ecdysterone of 2.72 and 2.96 Angstroms.