Molecular dynamics exploration of poration and leaking caused by Kalata B1 in HIV-infected cell membrane compared to host and HIV membranes

Abstract The membrane disruption activities of kalata B1 (kB1) were investigated using molecular dynamics simulations with membrane models. The models were constructed to mimic the lipid microdomain formation in membranes of HIV particle, HIV-infected cell, and host cell. The differences in the lipi...

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Autores principales:	Wanapinun Nawae, Supa Hannongbua, Marasri Ruengjitchatchawalya
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/f973c6c9546d4defa92d6e69d2249297
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spelling	oai:doaj.org-article:f973c6c9546d4defa92d6e69d22492972021-12-02T11:52:43ZMolecular dynamics exploration of poration and leaking caused by Kalata B1 in HIV-infected cell membrane compared to host and HIV membranes10.1038/s41598-017-03745-22045-2322https://doaj.org/article/f973c6c9546d4defa92d6e69d22492972017-06-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-03745-2https://doaj.org/toc/2045-2322Abstract The membrane disruption activities of kalata B1 (kB1) were investigated using molecular dynamics simulations with membrane models. The models were constructed to mimic the lipid microdomain formation in membranes of HIV particle, HIV-infected cell, and host cell. The differences in the lipid ratios of these membranes caused the formation of liquid ordered (lo) domains of different sizes, which affected the binding and activity of kB1. Stronger kB1 disruptive activity was observed for the membrane with small sized lo domain. Our results show that kB1 causes membrane leaking without bilayer penetration. The membrane poration mechanism involved in the disorganization of the lo domain and in cholesterol inter-leaflet translocation is described. This study enhances our understanding of the membrane activity of kB1, which may be useful for designing novel and potentially therapeutic peptides based on the kB1 framework.Wanapinun NawaeSupa HannongbuaMarasri RuengjitchatchawalyaNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-13 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Wanapinun Nawae Supa Hannongbua Marasri Ruengjitchatchawalya Molecular dynamics exploration of poration and leaking caused by Kalata B1 in HIV-infected cell membrane compared to host and HIV membranes
description	Abstract The membrane disruption activities of kalata B1 (kB1) were investigated using molecular dynamics simulations with membrane models. The models were constructed to mimic the lipid microdomain formation in membranes of HIV particle, HIV-infected cell, and host cell. The differences in the lipid ratios of these membranes caused the formation of liquid ordered (lo) domains of different sizes, which affected the binding and activity of kB1. Stronger kB1 disruptive activity was observed for the membrane with small sized lo domain. Our results show that kB1 causes membrane leaking without bilayer penetration. The membrane poration mechanism involved in the disorganization of the lo domain and in cholesterol inter-leaflet translocation is described. This study enhances our understanding of the membrane activity of kB1, which may be useful for designing novel and potentially therapeutic peptides based on the kB1 framework.
format	article
author	Wanapinun Nawae Supa Hannongbua Marasri Ruengjitchatchawalya
author_facet	Wanapinun Nawae Supa Hannongbua Marasri Ruengjitchatchawalya
author_sort	Wanapinun Nawae
title	Molecular dynamics exploration of poration and leaking caused by Kalata B1 in HIV-infected cell membrane compared to host and HIV membranes
title_short	Molecular dynamics exploration of poration and leaking caused by Kalata B1 in HIV-infected cell membrane compared to host and HIV membranes
title_full	Molecular dynamics exploration of poration and leaking caused by Kalata B1 in HIV-infected cell membrane compared to host and HIV membranes
title_fullStr	Molecular dynamics exploration of poration and leaking caused by Kalata B1 in HIV-infected cell membrane compared to host and HIV membranes
title_full_unstemmed	Molecular dynamics exploration of poration and leaking caused by Kalata B1 in HIV-infected cell membrane compared to host and HIV membranes
title_sort	molecular dynamics exploration of poration and leaking caused by kalata b1 in hiv-infected cell membrane compared to host and hiv membranes
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/f973c6c9546d4defa92d6e69d2249297
work_keys_str_mv	AT wanapinunnawae moleculardynamicsexplorationofporationandleakingcausedbykalatab1inhivinfectedcellmembranecomparedtohostandhivmembranes AT supahannongbua moleculardynamicsexplorationofporationandleakingcausedbykalatab1inhivinfectedcellmembranecomparedtohostandhivmembranes AT marasriruengjitchatchawalya moleculardynamicsexplorationofporationandleakingcausedbykalatab1inhivinfectedcellmembranecomparedtohostandhivmembranes
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Molecular dynamics exploration of poration and leaking caused by Kalata B1 in HIV-infected cell membrane compared to host and HIV membranes

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