Host-Guest Interactions Between Betacyclodextrin And Selected Fluoroquinolones: A Molecular Modelling Study

Host-Guest Interactions Between Betacyclodextrin And Selected Fluoroquinolones: A Molecular Modelling Study

Fluorokuinolon (FQs) ialah satu kumpulan antibiotik penting yang terdiri daripada gelang kuinolon hidrofobik dan gelang piperazina hidrofilik. Betasiklodekstrin (β-CD) dan terbitannya kini digunakan secara meluas dalam sistem penghantaran ubat, kerana rongga hidrofobiknya mampu membentuk kompleks...

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Main Author: Mousa Al-Wahsh, Saleh Ahmad
Format: Thesis
Language:English
Published: 2016
Subjects:
RM300-666 Drugs and their actions
Online Access:http://eprints.usm.my/31411/1/SALEH_AHMAD_MOUSA_AL-WAHSH_24.pdf
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spelling my-usm-ep.314112019-04-12T05:25:23Z Host-Guest Interactions Between Betacyclodextrin And Selected Fluoroquinolones: A Molecular Modelling Study 2016-03 Mousa Al-Wahsh, Saleh Ahmad RM300-666 Drugs and their actions Fluorokuinolon (FQs) ialah satu kumpulan antibiotik penting yang terdiri daripada gelang kuinolon hidrofobik dan gelang piperazina hidrofilik. Betasiklodekstrin (β-CD) dan terbitannya kini digunakan secara meluas dalam sistem penghantaran ubat, kerana rongga hidrofobiknya mampu membentuk kompleks rangkuman dengan pelbagai molekul organik. Dalam kajian ini, interaksi perumah tetamu antara FQs dan β-CD menggunakan tiga teknik permodelan molekul iaitu mekanik kuantum, pengedokan molekul dan dinamik molekul telah dijalankan. Rangkuman molekul FQ ke dalam rongga β-CD boleh berlaku melalui dua orientasi iaitu dengan gelang kuinolon (orientasi A) atan gelang piperazina (orientasi C) menghadap rongga β-CD. Kesan pelarut dimodelkan secara implisit menggunakan model kontinuum berkutub (PCM) dalam pengiraan mekanik kuantum dan dengan menggunakan model caj titik mudah (SPC) dalam simulasi dinamik molekul 100 ps. Fluoroquinolones (FQs) is an important group of antibiotics made up of a hydrophobic quinolone and a hydrophilic piperazine rings. Beta-cyclodextrin (β-CD) and its derivatives are currently being widely used in drug delivery systems, owing to its hydrophobic cavities which are capable of forming inclusion complexes with a variety of organic molecules. In this work, the host-guest interactions between FQs and β-CD were investigated using three molecular modelling techniques, i.e. quantum mechanics, molecular docking and molecular dynamics. The penetration of FQ molecules into the β-CD cavity take place via two orientations which are Aorientation with the quinolone ring or C-orientation with the piperazine ring facing towards the β-CD cavity. The effect of solvent was modeled implicitly using polarizable continuum model (PCM) in the quantum mechanics calculation and by simple point charge water model (SPC) in a 100 ps molecular dynamics simulation. 2016-03 Thesis http://eprints.usm.my/31411/ http://eprints.usm.my/31411/1/SALEH_AHMAD_MOUSA_AL-WAHSH_24.pdf application/pdf en public phd doctoral Universiti Sains Malaysia Pusat Penyelidikan Dadah dan Ubat-ubatan
institution Universiti Sains Malaysia
collection USM Institutional Repository
language English
topic RM300-666 Drugs and their actions
spellingShingle RM300-666 Drugs and their actions
Mousa Al-Wahsh, Saleh Ahmad
Host-Guest Interactions Between Betacyclodextrin And Selected Fluoroquinolones: A Molecular Modelling Study
description Fluorokuinolon (FQs) ialah satu kumpulan antibiotik penting yang terdiri daripada gelang kuinolon hidrofobik dan gelang piperazina hidrofilik. Betasiklodekstrin (β-CD) dan terbitannya kini digunakan secara meluas dalam sistem penghantaran ubat, kerana rongga hidrofobiknya mampu membentuk kompleks rangkuman dengan pelbagai molekul organik. Dalam kajian ini, interaksi perumah tetamu antara FQs dan β-CD menggunakan tiga teknik permodelan molekul iaitu mekanik kuantum, pengedokan molekul dan dinamik molekul telah dijalankan. Rangkuman molekul FQ ke dalam rongga β-CD boleh berlaku melalui dua orientasi iaitu dengan gelang kuinolon (orientasi A) atan gelang piperazina (orientasi C) menghadap rongga β-CD. Kesan pelarut dimodelkan secara implisit menggunakan model kontinuum berkutub (PCM) dalam pengiraan mekanik kuantum dan dengan menggunakan model caj titik mudah (SPC) dalam simulasi dinamik molekul 100 ps. Fluoroquinolones (FQs) is an important group of antibiotics made up of a hydrophobic quinolone and a hydrophilic piperazine rings. Beta-cyclodextrin (β-CD) and its derivatives are currently being widely used in drug delivery systems, owing to its hydrophobic cavities which are capable of forming inclusion complexes with a variety of organic molecules. In this work, the host-guest interactions between FQs and β-CD were investigated using three molecular modelling techniques, i.e. quantum mechanics, molecular docking and molecular dynamics. The penetration of FQ molecules into the β-CD cavity take place via two orientations which are Aorientation with the quinolone ring or C-orientation with the piperazine ring facing towards the β-CD cavity. The effect of solvent was modeled implicitly using polarizable continuum model (PCM) in the quantum mechanics calculation and by simple point charge water model (SPC) in a 100 ps molecular dynamics simulation.
format Thesis
qualification_name Doctor of Philosophy (PhD.)
qualification_level Doctorate
author Mousa Al-Wahsh, Saleh Ahmad
author_facet Mousa Al-Wahsh, Saleh Ahmad
author_sort Mousa Al-Wahsh, Saleh Ahmad
title Host-Guest Interactions Between Betacyclodextrin And Selected Fluoroquinolones: A Molecular Modelling Study
title_short Host-Guest Interactions Between Betacyclodextrin And Selected Fluoroquinolones: A Molecular Modelling Study
title_full Host-Guest Interactions Between Betacyclodextrin And Selected Fluoroquinolones: A Molecular Modelling Study
title_fullStr Host-Guest Interactions Between Betacyclodextrin And Selected Fluoroquinolones: A Molecular Modelling Study
title_full_unstemmed Host-Guest Interactions Between Betacyclodextrin And Selected Fluoroquinolones: A Molecular Modelling Study
title_sort host-guest interactions between betacyclodextrin and selected fluoroquinolones: a molecular modelling study
granting_institution Universiti Sains Malaysia
granting_department Pusat Penyelidikan Dadah dan Ubat-ubatan
publishDate 2016
url http://eprints.usm.my/31411/1/SALEH_AHMAD_MOUSA_AL-WAHSH_24.pdf
_version_ 1747820419275030528

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