Molecular dynamics simulation study of the interaction of Piscidin 1 with DPPC bilayers: structure-activity relationship

Journal of Biomolecular Structure & Dynamics
Faramarz Mehrnejad, Mahboubeh Zarei

Abstract

To study structure-activity relationship of antimicrobial peptides and to design novel antimicrobial peptides with selectivity for bacterial cells, we have performed molecular dynamics simulations of the interaction of Piscidin (Pis1) and its two analogues (Pis1-AA and Pis1-PG) with dipalmitoylphosphatidylcholine (DPPC) bilayer through 45 ns. Our results inform us of the detailed location and orientation of the peptide with respect to the bilayer as well as provide about hydrogen-bond-formation patterns and electrostatics interactions. Simulations show that Pis1 and Pis-AA form the most hydrogen bonds and Pis-PG forms the fewest hydrogen bonds with lipid. Thus, Pis1 and Pis-AA should have stronger interactions with the lipid head group when compared to Pis-PG. Experimental studies have shown that Pis1 and Pis1-AA have a high antimicrobial and hemolytic activities, and Pis1-PG has low hemolytic activity while keeps potent antimicrobial activity. Our results complement the previous experimental studies. According to our MD results and previous experimental studies, Pis1 and Pis1-AA are more effective at the zwitterionic bilayer comparing Pis1-PG. These properties of Pis1-PG could be accordance with its low hemolytic activities.

References

Jan 3, 1995·Proceedings of the National Academy of Sciences of the United States of America·B AgerberthG H Gudmundsson
Feb 1, 1996·Journal of Molecular Graphics·W HumphreyK Schulten
Oct 29, 1996·Biochemistry·S J LudtkeH W Huang
Nov 1, 1996·Biophysical Journal·K HeH W Huang
Aug 18, 2001·Biophysical Journal·L YangH W Huang
Nov 20, 2001·Nature·U Silphaduang, E J Noga
Dec 20, 2002·Biopolymers·Yechiel Shai
Jun 7, 2003·Drug News & Perspectives·Edward J Noga, Umaporn Silphaduang
Jan 27, 2007·Biochemistry·Sylvie CampagnaAndré Aumelas
Mar 3, 2007·Biochemistry·Sung-Ah LeeYangmee Kim
Jun 16, 2007·The Journal of Physical Chemistry. B·Siewert J MarrinkAlex H de Vries
Jun 6, 2009·The FEBS Journal·Justin A Lemkul, David R Bevan
Oct 18, 2013·The Australasian Medical Journal·Pr ShankarNr Dwivedi

❮ Previous
Next ❯

Citations

Feb 8, 2011·Journal of Biomolecular Structure & Dynamics·Elif Ozkirimli Olmez, Burak Alakent
Feb 8, 2011·Journal of Biomolecular Structure & Dynamics·Xianjin XuCunxin Wang
Feb 8, 2011·Journal of Biomolecular Structure & Dynamics·Sujata Roy, Ashoke Ranjan Thakur
Feb 8, 2011·Journal of Biomolecular Structure & Dynamics·Zheng-Li ZhouYih Ho
Feb 8, 2011·Journal of Biomolecular Structure & Dynamics·Tung-Ti ChangCalvin Yu-Chian Chen
Feb 8, 2011·Journal of Biomolecular Structure & Dynamics·Evandro P SemighiniCarlos H T P Silva
Feb 8, 2011·Journal of Biomolecular Structure & Dynamics·Yunjie ZhaoYi Xiao
May 11, 2012·Journal of Biomolecular Structure & Dynamics·Riddhi MajumderAshoke Ranjan Thakur
Jun 27, 2012·Journal of Biomolecular Structure & Dynamics·Kuan-Chung ChenCalvin Yu-Chian Chen
Nov 13, 2012·Journal of Biomolecular Structure & Dynamics·Arezoo RahmanpourMajid Erfani Moghaddam
Nov 26, 2010·Peptides·Venugopal Rajanbabu, Jyh-Yih Chen
Mar 4, 2014·Chemical Biology & Drug Design·Matin IslamiMajid Taghdir
Aug 31, 2011·Journal of Biomolecular Structure & Dynamics·Aline A OliveiraTanos C C França
Aug 31, 2011·Journal of Biomolecular Structure & Dynamics·Esmaeil BehmardSamad Jahandideh
Jun 24, 2011·Journal of Biomolecular Structure & Dynamics·Ji Guo SuCun Xin Wang
Jun 24, 2011·Journal of Biomolecular Structure & Dynamics·Rituraj PurohitRao Sethumadhavan
Dec 15, 2010·Journal of Biomolecular Structure & Dynamics·Bornali ChakrabartiAsim K Bera
Apr 8, 2011·Journal of Biomolecular Structure & Dynamics·Vinod JaniRajendra Joshi
Jun 24, 2011·Journal of Biomolecular Structure & Dynamics·R SerikovM Zenkova
Aug 31, 2011·Journal of Biomolecular Structure & Dynamics·Riddhi MajumderAshoke Ranjan Thakur

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.

Related Papers

Recent Patents on DNA & Gene Sequences
Firoz K PathanSiva K Panguluri
Biochimica Et Biophysica Acta
Maja Mihajlovic, Themis Lazaridis
© 2022 Meta ULC. All rights reserved