Optimizing separation conditions for melittin purification from bee venom using molecular dynamics simulations

Melittin, an anticancer peptide, is the main component of bee venom. However, bee venom also contains phospholipase A2 and hyaluronidase-toxic enzymes that induce inflammatory responses. To facilitate therapeutic applications of melittin, these toxic components must be isolated and removed. This study explored optimal conditions for separating phospholipase A2 and hyaluronidase from bee venom using molecular dynamics simulations. pH = 10 was identified as the optimal condition for melittin separation, as significant conformational changes in melittin were observed at pH = 12. Additionally, a temperature of 30 °C was found to be ideal for melittin separation, whereas a temperature of 40 °C altered its secondary structure and reduced its hydrophilicity. These findings provide a foundational framework for protein separation processes, ensuring that melittin maintains its therapeutic integrity during purification.