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Sains Malaysiana 54(6)(2025): 1559-1568
http://doi.org/10.17576/jsm-2025-5406-11
Molecular
Docking-Guided Optimisation of an Aloe Vera-Based Buccal Protein Delivery
System
(Pengoptimuman
Berpandukan Dok Molekul bagi Sistem Penghantaran Protein Bukal Berasaskan Aloe
Vera)
HUAY
CHIN HENG1, KHURRAM REHMAN2 & MOHD HANIF ZULFAKAR1,3,*
1Faculty of Pharmacy, Universiti Kebangsaan Malaysia,
Jalan Raja Muda Abdul Aziz, 50300 Kuala Lumpur, Malaysia
2Department of Pharmacy, Forman Christian College (A
Chartered University), Ferozpur Road, 54600, Lahore, Pakistan
3Centre
for Drug Delivery Technology & Vaccine, Faculty of Pharmacy, Universiti Kebangsaan Malaysia,
Jalan Raja Muda Abdul Aziz, 50300 Kuala Lumpur, Malaysia
Diserahkan:
3 Januari 2025/Diterima: 23 April 2025
Abstract
Proteins play vital roles in the body and are frequently used as
therapeutic agents, yet their efficacy is often hindered by issues like
stability and poor bioavailability. The buccal drug delivery system offers a
promising alternative by directly administering medications through the cheek's
mucosal lining, bypassing the digestive tract and enhancing absorption into the
bloodstream. In this study, sodium carboxymethyl cellulose (SCMC) and chitosan (CHI) films were
prepared with for albumin buccal delivery and were characterized for their
mechanical strength and later optimized with the help of molecular docking
studies. SCMC films
exhibited significantly higher albumin release (71.09
± 8.61 µg/cm2) compared
to CHI films (38.38 ± 5.15 µg/cm2) and both formulations showed compliance with
the Korsemeyer-Peppas model (R2 approaching ≈ 0.99, n = 0.65)
indicating non-Fickian diffusion as a dominant mechanism of drug permeation. Molecular
docking studies were instrumental in guiding the design of the optimized
formulation for albumin buccal drug delivery, providing insights into molecular
interactions and facilitating the rational refinement of albumin-polymers
delivery systems. The molecular docking studies showed interactions between
albumin and polymers, with stronger hydrogen bonding observed between certain
residues of the polymers and albumin, particularly SER-419 and GLU-505 in SCMC and LEU-112, ASN-109, and ASN-111
in chitosan. These findings contribute to understanding the mechanisms
underlying drug release and binding interactions, facilitating the development
of more effective drug delivery systems, ultimately leading to more efficient
and targeted therapeutic interventions.
Keywords: Albumin; buccal films; chitosan; molecular
docking; sodium carboxymethyl cellulose
Abstrak
Protein memainkan
peranan penting dalam tubuh dan sering digunakan sebagai agen terapeutik, namun
keberkesanannya sering terhalang oleh isu seperti kestabilan dan bioketersediaan
yang rendah. Sistem penghantaran ubat bukal menawarkan alternatif yang
menjanjikan dengan memberikan ubat secara langsung melalui lapisan mukosa pipi,
memintas saluran pencernaan dan meningkatkan penyerapan ke dalam aliran darah.
Dalam kajian ini, filem natrium karboksimetil selulosa (SCMC) dan kitosan (CHI) disediakan untuk penghantaran bukal albumin dan
dicirikan untuk kekuatan mekanikal mereka dan kemudian dioptimumkan dengan
bantuan kajian pengedokan molekul. Filem natrium karboksimetil selulosa
menunjukkan pelepasan albumin yang lebih tinggi (71.09 ± 8.61 µg/cm2)
berbanding filem kitosan (38.38 ± 5.15 µg/cm2) dan kedua-dua
formulasi menunjukkan pematuhan kepada model Korsemeyer-Peppas (r2 menghampiri ≈ 0.99, n = 0.65) yang menunjukkan penyebaran bukan Fickian
sebagai mekanisme dominan penyerapan ubat. Kajian pengedokan molekul memainkan
peranan penting dalam membimbing reka bentuk formulasi yang dioptimumkan untuk
penghantaran ubat bukal albumin, memberikan gambaran interaksi molekul dan
memudahkan penapisan rasional sistem penghantaran albumin-polimer. Kajian pengedokan
molekul mendedahkan interaksi antara albumin dan polimer, dengan ikatan
hidrogen yang lebih kuat diperhatikan antara residu tertentu polimer dan
albumin, terutamanya SER-419 dan GLU-505 dalam SCMC dan LEU-112, ASN-109 dan ASN-111 dalam CHI.
Penemuan ini menyumbang kepada pemahaman tentang mekanisme yang mendasari
pelepasan ubat dan interaksi pengikatan, memudahkan pembangunan sistem
penghantaran ubat yang lebih berkesan, yang akhirnya membawa kepada intervensi
terapeutik yang lebih cekap dan tersasar.
Kata kunci: Albumin; filem bukal; kitosan; natrium karboksimetil
selulosa; pengedokan molekul
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*Pengarang untuk surat-menyurat; email: hanifzulfakar@ukm.edu.my
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