Penambatan Molekular Fisetin, Kaempferida, dan Dihidrokaempferida terhadap DAPK1

Warsito, Tri (2021) Penambatan Molekular Fisetin, Kaempferida, dan Dihidrokaempferida terhadap DAPK1. Undergraduate thesis, Institut Teknologi Sepuluh Nopember.

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Abstract

Flavonoid 1 dengan struktur polifenol menunjukkan beragam bioaktivitas termasuk potensi sebagai inhibitor protein kinase yang berhubungan erat dengan kanker. Death-associated protein kinase 1 (DAPK1) yang berperan sebagai penekan tumor dan dapat memediasi apoptosis dan autofagi selanjutnya menjadi target yang menarik dalam usaha pencarian agen antikanker. Penelitian komputasi ini bertujuan untuk melakukan penambatan molekular fisetin 7, kaempferida 8, dan dihidrokaempferida 9 terhadap DAPK1 dan mempelajari sifat fisikokimia senyawa 7-9. Penambatan molekular dilakukan terhadap makromolekul DAPK1 dengan kode PDB 5AUX dan 5AV3 melalui preparasi senyawa 7-9, preparasi DAPK1, simulasi penambatan 7-9, visualisasi hasil penambatan, dan analisis ADMET. Hasil penambatan molekular senyawa 7-9 memberikan nilai afinitas ikatan berturut-turut sebesar -9,0; -8,0; dan -6,9 kkal/mol terhadap makromolekul 5AUX dan sebesar -8,8; -8,0; dan -5,7 kkal/mol terhadap makromolekul 5AV3. Fisetin 7 berpotensi sebagai inhibitor 5AUX dan 5AV3. Hasil analisis ADMET menunjukkan senyawa 7-9 memiliki sifat fisikokimia yang cukup baik menurut kriteria penterapan, distribusi, metabolism, ekskresi, dan toksisitas.
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Flavonoid 1 with a polyphenolic structure shows a variety of bioactivities including potential as an inhibitor of protein kinases that are closely related to cancer. Death-associated protein kinase 1 (DAPK1) which acts as a tumor suppressor and can mediate apoptosis and autophagy is then an attractive target in the search for anticancer agents. studied the physicochemical properties of compounds 7-9. Molecular docking was carried out on DAPK1 macromolecules with PDB codes 5AUX and 5AV3 through preparation of compounds 7-9, preparation of DAPK1, simulation of tethering 7-9, visualization of tethering results, and ADMET analysis. The results of the molecular bonding of compounds 7-9 gave a bond affinity value of -9.0, respectively; -8.0; and -6.9 kcal/mol for 5AUX macromolecules and -8,8; -8.0; and -5.7 kcal/mol for the 5AV3 macromolecule. Fisetin 7 has potential as a 5AUX and 5AV3 inhibitor. The results of ADMET analysis showed that compounds 7-9 had good physicochemical properties according to the criteria of application, distribution, metabolism, excretion, and toxicity.

Item Type:	Thesis (Undergraduate)
Uncontrolled Keywords:	Flavonoids, molecular docking, DAPK1, ADMET, Flavonoid, penambatan molekular,
Subjects:	R Medicine > RM Therapeutics. Pharmacology
Divisions:	Faculty of Science and Data Analytics (SCIENTICS) > Chemistry > 47201-(S1) Undergraduate Thesis
Depositing User:	Tri Warsito
Date Deposited:	26 Aug 2021 06:27
Last Modified:	26 Aug 2021 06:27
URI:	http://repository.its.ac.id/id/eprint/89446

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