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http://repository.ipb.ac.id/handle/123456789/108725
Title: | Penambatan Molekuler Senyawa Flavonoid terhadap Inhibisi Glukosiltransferase Streptococcus mutans sebagai Antibiofilm |
Other Titles: | Molecular Docking of Flavonoid Compounds Against Streptococcus mutans Glucosyltransferase Inhibition as Antibiofilm |
Authors: | Kurniatin, Popi Asri Purwanto, Ukhradiya Magharaniq Safira Putri, Fadhilah Eka |
Issue Date: | 2021 |
Publisher: | IPB University |
Abstract: | Penyebab terjadinya karies gigi yaitu plak yang berada pada permukaan
gigi dalam bentuk biofilm. Bakteri Streptococcus mutans berperan dalam
pembentukan biofilm dan menghasilkan enzim glukosiltransferase yang dapat
mengkatalisis pembentukan ekstra polisakarida. Beberapa senyawa flavonoid
diketahui dapat menghambat sintesis biofilm. Oleh karena itu, senyawa flavonoid
berpotensi untuk dikembangkan sebagai antibiofilm untuk pencegahan karies gigi.
Penelitian ini bertujuan menentukan senyawa flavonoid dari penapisan virtual
terhadap inhibisi glukosiltransferase pada S. mutans sebagai antibiofilm melalui
penambatan molekuler dengan mempertimbangkan nilai energi bebas ikat, jenis
pengikatan dan residu katalitik. Metode yang digunakan adalah preparasi ligan
dan reseptor, penapisan virtual dan penambatan molekuler. Hasil penapisan virtual
dari 87 senyawa flavonoid, diperoleh 36 senyawa yang dapat menginhibisi
glukosiltansferase. Hasil penambatan molekuler menunjukkan 9 ligan yang dapat
menghambat glukosiltransferase dengan nilai energi bebas ikat lebih negatif dari
ligan alami (maltosa). Likuiritigenin memiliki ΔG paling negatif yaitu -7,0
kkal/mol dan nilai Ki 7,39 µM. 9 ligan memiliki jenis pengikatan terbaik pada
enzim glukosiltransferase. Senyawa yang berikatan pada 3 residu katalitik enzim
glukosiltransferase yaitu taksifolin, gallokatekin, sakuranetin sedangkan 6
senyawa lain berikatan pada 2 residu katalitik. The cause of dental caries is plaque that is on the dental surface in the form of a biofilm. Streptococcus mutans bacteria play role in the formation of biofilms and produce glucosyltransferase enzyme that can catalyze the formation of extra polysaccharides. Several flavonoid compounds are known to inhibit biofilm synthesis. Therfore, flavonoid compounds have the potential to be developed as antibiofims for the prevention of dental caries. This research aims to determine polyphenolic compounds from virtual screening against glucosyltransferase inhibition in S. mutans as an antibiofilm through molecular docking by considering the value of binding free energy, type of binding and catalytic residue. The methods used are ligand and receptor preparation, virtual screening and molecular docking. The results of virtual screening of 87 polyphenolic compounds, obtained 36 compounds that could inhibit glucosyltransferase. Molecular docking results showed 9 ligans that could inhibit glucosyltransferase with binding free energy value more negative than the native ligand (maltose). Liquiritigenin has the most negative ΔG which is -7,0 kkal/mol and Ki value of 7,39 µM. Compounds that bind to 3 catalytic residues of glucosyltransferase enzyme are taxifolin, gallocatechin, sakuranetin while 6 other compounds bind to 2 catalytic residues. |
URI: | http://repository.ipb.ac.id/handle/123456789/108725 |
Appears in Collections: | UT - Biochemistry |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
Cover_Lembar Pengesahan_Prakata_Daftar Isi.pdf Restricted Access | Cover | 963.68 kB | Adobe PDF | View/Open |
G84170009_Fadhilah Eka Putri.pdf Restricted Access | Fullteks | 1.54 MB | Adobe PDF | View/Open |
Lampiran_Fadhilah Eka Putri.pdf Restricted Access | Lampiran | 919.28 kB | Adobe PDF | View/Open |
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