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Incommensurate lamellar phase from long chain Mannosides: Investigation by X-Ray scattering and Replica Exchange Molecular Dynamics (REMD)

We report the synthesis and phase behaviour of two anhydrous mannosides (alpha ManC(18) and alpha ManC(18:1)) with stearyl and monounsaturated oleyl hydrocarbon chains that can be obtained from vegetable sources. These mannosides have been characterised by differential scanning calorimetry, polarise...

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Main Authors: Nguan, Hockseng, Martinez-Felipe, Alfonso, Hashim, Rauzah, Ishak, Khairul Anwar, Mat Zahid, Noor Idayu, Aripin, Nurul Fadhilah Kamalul
Format: Article
Published: Elsevier 2022
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QD Chemistry
Online Access:http://eprints.um.edu.my/42906/
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spelling my.um.eprints.429062023-10-05T02:22:30Z http://eprints.um.edu.my/42906/ Incommensurate lamellar phase from long chain Mannosides: Investigation by X-Ray scattering and Replica Exchange Molecular Dynamics (REMD) Nguan, Hockseng Martinez-Felipe, Alfonso Hashim, Rauzah Ishak, Khairul Anwar Mat Zahid, Noor Idayu Aripin, Nurul Fadhilah Kamalul QD Chemistry We report the synthesis and phase behaviour of two anhydrous mannosides (alpha ManC(18) and alpha ManC(18:1)) with stearyl and monounsaturated oleyl hydrocarbon chains that can be obtained from vegetable sources. These mannosides have been characterised by differential scanning calorimetry, polarised optical microscopy and small- and wide-angle X-ray scattering. The two compounds exhibited multiple d-spacing bilayer structures. alpha ManC(18:1) gives a distinct incommensurate lamellar that persists until high temperature. On the other hand, alpha ManC(18) forms an incommensurate gel phase only at low temperature but undergoes a transition into the lamellar (L-alpha) liquid crystal phases on heating. The results were confirmed by replica exchange molecular dynamics (REMD). The average hydrocarbon chain/headgroup tilt angles phi /theta , and average chain bending angle psi were calculated for the simulated bilayer systems at similar to 25 degrees C. The multiple averaged headgroup tilt angles theta explain the observed incommensurate bilayer structures with different bilayer thicknesses in these long hydrocarbon chain of mannosides. Moreover, different tilting angles of the headgroup result in different surface areas per lipid. Relating the incommensurate phase properly to molecular parameters is important especially in multi-component membranes, where the interplay of different molecule types is difficult to predict on intuitive grounds. (C) 2022 Elsevier B.V. All rights reserved. Elsevier 2022-06-15 Article PeerReviewed Nguan, Hockseng and Martinez-Felipe, Alfonso and Hashim, Rauzah and Ishak, Khairul Anwar and Mat Zahid, Noor Idayu and Aripin, Nurul Fadhilah Kamalul (2022) Incommensurate lamellar phase from long chain Mannosides: Investigation by X-Ray scattering and Replica Exchange Molecular Dynamics (REMD). Journal of Molecular Liquids, 356. DOI https://doi.org/10.1016/j.molliq.2022.119027 <https://doi.org/10.1016/j.molliq.2022.119027>. 10.1016/j.molliq.2022.119027
institution Universiti Malaya
building UM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaya
content_source UM Research Repository
url_provider http://eprints.um.edu.my/
topic QD Chemistry
spellingShingle QD Chemistry
Nguan, Hockseng
Martinez-Felipe, Alfonso
Hashim, Rauzah
Ishak, Khairul Anwar
Mat Zahid, Noor Idayu
Aripin, Nurul Fadhilah Kamalul
Incommensurate lamellar phase from long chain Mannosides: Investigation by X-Ray scattering and Replica Exchange Molecular Dynamics (REMD)
description We report the synthesis and phase behaviour of two anhydrous mannosides (alpha ManC(18) and alpha ManC(18:1)) with stearyl and monounsaturated oleyl hydrocarbon chains that can be obtained from vegetable sources. These mannosides have been characterised by differential scanning calorimetry, polarised optical microscopy and small- and wide-angle X-ray scattering. The two compounds exhibited multiple d-spacing bilayer structures. alpha ManC(18:1) gives a distinct incommensurate lamellar that persists until high temperature. On the other hand, alpha ManC(18) forms an incommensurate gel phase only at low temperature but undergoes a transition into the lamellar (L-alpha) liquid crystal phases on heating. The results were confirmed by replica exchange molecular dynamics (REMD). The average hydrocarbon chain/headgroup tilt angles phi /theta , and average chain bending angle psi were calculated for the simulated bilayer systems at similar to 25 degrees C. The multiple averaged headgroup tilt angles theta explain the observed incommensurate bilayer structures with different bilayer thicknesses in these long hydrocarbon chain of mannosides. Moreover, different tilting angles of the headgroup result in different surface areas per lipid. Relating the incommensurate phase properly to molecular parameters is important especially in multi-component membranes, where the interplay of different molecule types is difficult to predict on intuitive grounds. (C) 2022 Elsevier B.V. All rights reserved.
format Article
author Nguan, Hockseng
Martinez-Felipe, Alfonso
Hashim, Rauzah
Ishak, Khairul Anwar
Mat Zahid, Noor Idayu
Aripin, Nurul Fadhilah Kamalul
author_facet Nguan, Hockseng
Martinez-Felipe, Alfonso
Hashim, Rauzah
Ishak, Khairul Anwar
Mat Zahid, Noor Idayu
Aripin, Nurul Fadhilah Kamalul
author_sort Nguan, Hockseng
title Incommensurate lamellar phase from long chain Mannosides: Investigation by X-Ray scattering and Replica Exchange Molecular Dynamics (REMD)
title_short Incommensurate lamellar phase from long chain Mannosides: Investigation by X-Ray scattering and Replica Exchange Molecular Dynamics (REMD)
title_full Incommensurate lamellar phase from long chain Mannosides: Investigation by X-Ray scattering and Replica Exchange Molecular Dynamics (REMD)
title_fullStr Incommensurate lamellar phase from long chain Mannosides: Investigation by X-Ray scattering and Replica Exchange Molecular Dynamics (REMD)
title_full_unstemmed Incommensurate lamellar phase from long chain Mannosides: Investigation by X-Ray scattering and Replica Exchange Molecular Dynamics (REMD)
title_sort incommensurate lamellar phase from long chain mannosides: investigation by x-ray scattering and replica exchange molecular dynamics (remd)
publisher Elsevier
publishDate 2022
url http://eprints.um.edu.my/42906/
_version_ 1781704657564860416
score 13.211869

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