Structure of the Cyclic, Cationic Antimicrobial Peptide (KKWWKF) in Octanol Solution: <i>in silico</i> Approach

Understanding the mechanism of antimicrobial activity of cyclo-peptides helps to design new drugs based on these compounds. A common aspect of the mechanisms provided for the creation of antimicrobial activity of cyclo-peptides is their interaction with cell membranes. On the other hand, the octanol...

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Autores principales:	Seyed Hassan Mortazavi, Mohammad Reza Bozorgmehr, Mohammad Momen Heravi
Formato:	article
Lenguaje:	EN
Publicado:	Department of Chemistry, Universitas Gadjah Mada 2020
Materias:	cyclo-peptide lipophilic solvents octanol membrane Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/48dc6aca8bc9420aa44271d8557315f4
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spelling	oai:doaj.org-article:48dc6aca8bc9420aa44271d8557315f42021-12-02T12:53:43ZStructure of the Cyclic, Cationic Antimicrobial Peptide (KKWWKF) in Octanol Solution: <i>in silico</i> Approach1411-94202460-157810.22146/ijc.49190https://doaj.org/article/48dc6aca8bc9420aa44271d8557315f42020-05-01T00:00:00Zhttps://jurnal.ugm.ac.id/ijc/article/view/49190https://doaj.org/toc/1411-9420https://doaj.org/toc/2460-1578Understanding the mechanism of antimicrobial activity of cyclo-peptides helps to design new drugs based on these compounds. A common aspect of the mechanisms provided for the creation of antimicrobial activity of cyclo-peptides is their interaction with cell membranes. On the other hand, the octanol/water system is a good mimic of the water/membrane interface. Here, the conformational structure of the very short sequences cationic hexapeptide cyclo (Lys-Lys-Trp-Trp-Lys-Phe) has been studied in different concentrations of octanol by molecular dynamics simulation. The concentration of alcohol in the range of experimental concentrations of octanol was considered. The results obtained from calculating the radial distribution function show that the interaction of the peptide with octanol is a mixted of interactions between charged residues with octanol and the interaction of aromatic residues with octanol. These results are in agreement with experimental observations. Also, Lys5 plays a greater role than Lys1 and Lys2 in the interactions with octanol.Seyed Hassan MortazaviMohammad Reza BozorgmehrMohammad Momen HeraviDepartment of Chemistry, Universitas Gadjah Madaarticlecyclo-peptidelipophilic solventsoctanolmembraneChemistryQD1-999ENIndonesian Journal of Chemistry, Vol 20, Iss 6, Pp 1283-1290 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	cyclo-peptide lipophilic solvents octanol membrane Chemistry QD1-999
spellingShingle	cyclo-peptide lipophilic solvents octanol membrane Chemistry QD1-999 Seyed Hassan Mortazavi Mohammad Reza Bozorgmehr Mohammad Momen Heravi Structure of the Cyclic, Cationic Antimicrobial Peptide (KKWWKF) in Octanol Solution: <i>in silico</i> Approach
description	Understanding the mechanism of antimicrobial activity of cyclo-peptides helps to design new drugs based on these compounds. A common aspect of the mechanisms provided for the creation of antimicrobial activity of cyclo-peptides is their interaction with cell membranes. On the other hand, the octanol/water system is a good mimic of the water/membrane interface. Here, the conformational structure of the very short sequences cationic hexapeptide cyclo (Lys-Lys-Trp-Trp-Lys-Phe) has been studied in different concentrations of octanol by molecular dynamics simulation. The concentration of alcohol in the range of experimental concentrations of octanol was considered. The results obtained from calculating the radial distribution function show that the interaction of the peptide with octanol is a mixted of interactions between charged residues with octanol and the interaction of aromatic residues with octanol. These results are in agreement with experimental observations. Also, Lys5 plays a greater role than Lys1 and Lys2 in the interactions with octanol.
format	article
author	Seyed Hassan Mortazavi Mohammad Reza Bozorgmehr Mohammad Momen Heravi
author_facet	Seyed Hassan Mortazavi Mohammad Reza Bozorgmehr Mohammad Momen Heravi
author_sort	Seyed Hassan Mortazavi
title	Structure of the Cyclic, Cationic Antimicrobial Peptide (KKWWKF) in Octanol Solution: <i>in silico</i> Approach
title_short	Structure of the Cyclic, Cationic Antimicrobial Peptide (KKWWKF) in Octanol Solution: <i>in silico</i> Approach
title_full	Structure of the Cyclic, Cationic Antimicrobial Peptide (KKWWKF) in Octanol Solution: <i>in silico</i> Approach
title_fullStr	Structure of the Cyclic, Cationic Antimicrobial Peptide (KKWWKF) in Octanol Solution: <i>in silico</i> Approach
title_full_unstemmed	Structure of the Cyclic, Cationic Antimicrobial Peptide (KKWWKF) in Octanol Solution: <i>in silico</i> Approach
title_sort	structure of the cyclic, cationic antimicrobial peptide (kkwwkf) in octanol solution: <i>in silico</i> approach
publisher	Department of Chemistry, Universitas Gadjah Mada
publishDate	2020
url	https://doaj.org/article/48dc6aca8bc9420aa44271d8557315f4
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Structure of the Cyclic, Cationic Antimicrobial Peptide (KKWWKF) in Octanol Solution: <i>in silico</i> Approach

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