Investigation on the Effects of Bactenecin on POPC Membrane in Atomistic Details Using Molecular Dynamics Simulation

Seyran Saeidi; Elham Esmaeili; Mohabbat Ansari; Sajad Moradi; Mohsen Shahlaei

doi:10.4103/jrptps.jrptps_45_18

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https://doi.org/10.4103/jrptps.jrptps_45_18

Investigation on the Effects of Bactenecin on POPC Membrane in Atomistic Details Using Molecular Dynamics Simulation

Author(s):

Seyran Saeidi¹,

Elham Esmaeili¹,

Mohabbat Ansari²,

Sajad Moradi³,

Mohsen Shahlaei^4,*

1Department of Biochemistry, Sanandaj Branch Islamic Azad University, Sanandaj, Iran

2Student Research Committee, Kermanshah University of Medical Sciences, Kermanshah, Iran

3Nano Drug Delivery Research Center, Kermanshah University of Medical Sciences, Kermanshah, Iran

4Medical Biology Research Center, Kermanshah University of Medical Sciences, Kermanshah, Iran

Journal of Reports in Pharmaceutical Sciences:Vol. 8, issue 1; 13-7

Published online:Jun 30, 2019

Article type:Research Article

How to Cite:Seyran SaeidiElham EsmaeiliMohabbat AnsariSajad MoradiMohsen ShahlaeiInvestigation on the Effects of Bactenecin on POPC Membrane in Atomistic Details Using Molecular Dynamics Simulation.J Rep Pharm Sci.8(1):e147422.https://doi.org/10.4103/jrptps.jrptps_45_18.

Abstract

Background: Traditional antimicrobial agents are losing their efficiency as microbial resistance increases. Thus, developing antimicrobial peptides (AMPs) can assist as an alternative approach. For AMPs, the hypothesis mode of action is involved in pore formation within the lipid membrane, thereby leading to cell death. In this study, interaction between Bactenecin and 1-palmitoyl-2-oleoylsn- glycero-3-phosphatidylcholine (POPC) was studied.
Methods: For this purpose, two systems, Bactenecin in water and Bactenecin in POPC were treated by 50 ns of molecular dynamic simulation and data were compared with those of free POPC.
Results: The results suggest that the interaction between Bactenecin and bilayer membrane cause some disorder and more instability along with little compactness of bilayer. The hydrogen bond between peptide and heads of lipid components may is main reason of membrane compactness. The results can provide some information on how to Bactenecin or other such peptides affect bio-membranes.

Keywords

Antimicrobial peptides

bactenecin

bilayer membrane

molecular dynamic simulation

POPC

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Author(s):

Seyran Saeidi:[PubMed][Scholar]
Elham Esmaeili:[PubMed][Scholar]
Mohabbat Ansari:[PubMed][Scholar]
Sajad Moradi:[PubMed][Scholar]
Mohsen Shahlaei:[PubMed][Scholar]