Zahra Tavakoli, Behnaz Saffar, Karim Mahnam, Rohollah Hemmati,
Volume 11, Issue 3 (12-2024)
Abstract
One of the crises in the future for humanity is the epidemic of infectious diseases due to the antibiotic resistance of bacteria. Histatins family has antimicrobial activity against drug-resistant strains and wound healing properties. In this study, the first molecular dynamics simulation on Histatin 3 in the existence of water molecules and ions and also in the existence of Sodium Dodecyl Sulfate (SDS) micelle as a model of membrane bacteria was done separately via the GROMACS 5 package for 50 ns. Then, to increase antibacterial properties, eight mutations were designed and their structures were prepared. Then MD simulation was performed for each mutation with the same previous conditions and binding free energy via the MM/PBSA method of peptides with SDS micelle was calculated. Finally, 950 ns MD simulation in these conditions showed that the D1A-G9W mutation had the best binding free energy to the SDS micelle. Then this peptide and wild Histatin 3 peptide were synthesized, and antimicrobial properties were evaluated experimentally. The results of microbiological tests (MIC) indicated the value of this peptide, which is effective on gram-positive bacteria.
