Efek Esterifikasi Gugus –Oh Senyawa (2,5-Bis(4-Hidroksi-3-Metoksibenzilidin)-Siklopentanon) Dan (2,5-Bis(4-Hidroksi -3,5-Dimetil)-Benzilidinsiklopentanon)Terhadap Inhibisi Protein Tubulin Homolog Pada Anti Kanker Dengan Molecular Docking Pyrx

fakhmi, nurul and , Dr. Muhammad Da'i, M.Si., Apt (2016) Efek Esterifikasi Gugus –Oh Senyawa (2,5-Bis(4-Hidroksi-3-Metoksibenzilidin)-Siklopentanon) Dan (2,5-Bis(4-Hidroksi -3,5-Dimetil)-Benzilidinsiklopentanon)Terhadap Inhibisi Protein Tubulin Homolog Pada Anti Kanker Dengan Molecular Docking Pyrx. Skripsi thesis, Universitas Muhammadiyah Surakarta.

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Abstract

2,5-bis (4-hydroxy-3-Methoxybenzylidene)-cyclopentanone and 2,5-bis (4-hydroxy-3,5-dimethyl)-benzylidenecyclopentanone were compounds that had known better anticancer activity than curcumin but lack of polarity. Through esterification in -OH groups, the polarity of these compounds can be improved. The aims to determine the effect of esterification on increasing activity of the inhibition of tubulin protein by molecular docking method. Homologs of tubulin protein were prepared and validated using PyRx-Vina Autodock. Ligands of test used were 2,5-bis (4-acetyloxy-3-Methoxybenzylidene) -cyclopentanone and 2,5-bis (4-acetyloxy-3,5-dimethyl)-benzylidenecyclopentanone. Ligands of standard used were 2,5-bis (4-hydroxy-3-Metoxybenzylidene)-cyclopentanone and 2,5-bis (4-hydroxy-3,5-dimethyl)-benzylidenecyclopentanone, Curcumin, Vinkristine, Vinblastine and ligand of mimics as many as 200 compounds. Molecular docking of ligands were performed using Vina and Autodock through methods of Lamarckian Genetic Algorithm (LGA), Genetic Algorithm (GA) and Simulated Annealing (SA), then analyzed using PLIP. The results showed that the sequence of binding affinity of ligands (small to large) as follows 2,5-bis (4-acetyloxy-3,5-dimethyl)-benzylidene-cyclopentanone; 2,5-bis (4-hydroxy-3,5-dimethyl)-benzylidene-cyclopentanone; 2,5-bis (4-acetyloxy-3-Methoxybenzylidene)-cyclopentanone; 2,5-bis (4-hydroxy-3-Metoxybenzylidene)-cyclopentanone; curcumin; vinblastine; and Vinkristine. Therefore it can be concluded that esterification lead to increase anticancer activity through decrease binding affinity and binding energy and increase amino acid interaction.

Item Type:	Karya ilmiah (Skripsi)
Uncontrolled Keywords:	2,5-bis(4-hidroksi-3-Metoksibenzilidin)-siklopentanon, 2,5-bis(4-hidroksi-3,5-dimetil)-benzilidinsiklopentanon, Molecular Docking , PyRx Vina-Autodock
Subjects:	R Medicine > RM Therapeutics. Pharmacology T Technology > TP Chemical technology
Divisions:	Fakultas Farmasi > Farmasi
Depositing User:	NURUL FAKHMI
Date Deposited:	03 Feb 2017 06:15
Last Modified:	03 Feb 2017 06:15
URI:	http://eprints.ums.ac.id/id/eprint/48894

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