title: Identification of the Crucial Residues in the Early Insertion of Pardaxin into Different Phospholipid Bilayers.
abstract: Antimicrobial peptides (AMPs) are part of the innate host defense system, and they are produced by living organisms to defend themselves against infections. Pardaxin is a cationic AMP with antimicrobial and antitumor activities that has potential to be used as a novel antibiotic or for drug delivery in cancer therapy. This peptide acts on the membrane of target cells and can lead to lysis using different mechanisms of action. Here, we conducted 4.5 μs all-atom molecular dynamics (MD) simulations to determine the critical fragments and residues of Pardaxin for early insertion into different lipid bilayers. Our results revealed that the N-terminal domain of the peptide, particularly the Phe 2 and (/or) Phe 3 residues, has a crucial role in early insertion, independent of the type of lipid bilayers.
authors.affiliation: Department of Life Sciences Engineering, Faculty of New Sciences & Technologies, University of Tehran , Tehran 14395-1561, Iran.
authors.forename: Majid
authors.initials: M
authors.lastname: Jafari
authors.affiliation: Department of Life Sciences Engineering, Faculty of New Sciences & Technologies, University of Tehran , Tehran 14395-1561, Iran.|School of Biological Sciences, Institute for Research in Fundamental Sciences (IPM) , Tehran 19395-5746, Iran.
authors.forename: Faramarz
authors.identifier: 0000-0002-4444-6990
authors.initials: F
authors.lastname: Mehrnejad
authors.affiliation: Department of Biology, Faculty of Science, Azarbaijan Shahid Madani University , Tabriz 53714-161, Iran.
authors.forename: Raheleh
authors.initials: R
authors.lastname: Aghdami
authors.affiliation: Department of Biology, Faculty of Science, Azarbaijan Shahid Madani University , Tabriz 53714-161, Iran.
authors.forename: Nader
authors.initials: N
authors.lastname: Chaparzadeh
authors.affiliation: Department of Life Sciences Engineering, Faculty of New Sciences & Technologies, University of Tehran , Tehran 14395-1561, Iran.
authors.forename: Zahra
authors.initials: Z
authors.lastname: Razaghi Moghadam Kashani
authors.affiliation: Department of Microbiology, Faculty of Medicine, Shahid Beheshti University of Medical Sciences , Tehran 19839-63113, Iran.
authors.forename: Farahnoosh
authors.initials: F
authors.lastname: Doustdar
mesh_terms: D023181:Antimicrobial Cationic Peptides / Q000737:chemistry* / Q000378:metabolism*; D004058:Diffusion; D005397:Fish Venoms / Q000737:chemistry* / Q000378:metabolism*; D008051:Lipid Bilayers / Q000378:metabolism*; D056004:Molecular Dynamics Simulation; D010743:Phospholipids / Q000378:metabolism*; D011487:Protein Conformation
chemical_list: D023181:Antimicrobial Cationic Peptides; D005397:Fish Venoms; D008051:Lipid Bilayers; D010743:Phospholipids; C017603:pardaxin