Mousa Al-Wahsh, Saleh Ahmad
(2016)
Host-Guest Interactions Between Betacyclodextrin And Selected
Fluoroquinolones: A Molecular Modelling Study.
PhD thesis, Universiti Sains Malaysia.
Abstract
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.
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