Potensi Senyawa Bullatalisin Sebagai Inhibitor Protein Leukotrien A4 Hidrolase Pada Kanker Kolon Secara in Silico

Noviardi, Harry; Fachrurrazie, Fachrurrazie

doi:10.33751/jf.v5i2.410

Cited by 14 publications

(10 citation statements)

References 2 publications

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“…From the native ligand redocking test on 3OLS protein, it was found that the root mean deviation (RMSD) <2. The RMSD value <2 indicates that the software for the molecular docking process is good and can be used for the docking of compounds in 3OLS proteins (Noviardi and Fachrurrazie, 2015;Pinto et al, 2019).…”

Section: Resultsmentioning

confidence: 99%

In Silico Antiosteoporosis Activity of 96% Ethanol Extract of Chrysophyllum cainito L. Leaves

Ma’arif

Muslikh

Najib

et al. 2021

planar

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Estrogen deficiency causes various health problems in postmenopausal women, including osteoporosis. Phytoestrogens are emerging as potential estrogen alternatives with minimal side effects. This study aimed to predict the antiosteoporosis activity of the compounds from 96% ethanol extract of Chyrsophyllum cainito L. leaves through in silico study on 3OLS protein, an X-ray protein of ERβ. In silico analysis was carried out on the compounds from metabolite profiling results of 96% ethanol extract of C. cainito leaves from previous studies. The structure of compounds resulting from metabolite profiling of 96% ethanol extract of C. cainito leaves was made using Avogadro 1.0.1 software, geometry optimization with Chemdraw molecular docking was carried out using PyRx 0.8 software, and Biovia Discovery Studio Visualizer 2021 software was used to visualize the structure of compounds against 3OLS proteins. The physicochemical characteristics of the compounds were analyzed using the SwissADME webtool. From the result, it was known that there were seven compounds in the leaves of C. cainito, which were suspected to be phytoestrogens that had ERβ agonist properties against 3OLS protein. It was an ERβ agonist because the compound had similar parameters to 17β-estradiol in its interaction with the 3OLS protein, which had a pharmacophore distance of about 10,862, and bound to the amino acids His 475 and Glu 305 or Arg 346. The 96% ethanol extract of C. cainito leaves contained seven compounds thought to be phytoestrogen with an ERβ agonist that handled its antiosteoporosis activity.

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Section: Resultsmentioning

confidence: 99%

In Silico Antiosteoporosis Activity of 96% Ethanol Extract of Chrysophyllum cainito L. Leaves

Ma’arif

Muslikh

Najib

et al. 2021

planar

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“…The in silico study of quercetin with caspase 3 and COX-2 proteins revealed the binding energy were -9.54 kcal/mol and kcal/mol [13]. Another study showed the in silico study of bullatalicin to LTA4H (PDB ID: 3U9W) with grid sizes x = 60 Å, y = 60 Å, and z = 60 Å produced Gibbs free energy of -11.80 kcal/mol, while 28P native ligand -11.30 kcal/mol [14]. Other compounds derived from Lycopersicon esculentum such as chlorogenic acid, gallic acid, protocatechuic acid, quercetin, and vanillic acid showed inhibitory activity against beta-catenin associated with colorectal cancer.…”

Section: Discussionmentioning

confidence: 99%

In silico molecular docking of quercetin as anti-colorectal cancer agents by inhibiting LT4AH

et al. 2021

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Colorectal cancer is a malignant neoplasm originating from the colon or rectum. Overexpression of leukotriene A4 hydrolase (LTA4H) increases the growth of HCT116 colon cancer cells, therefore, this enzyme becomes an attractive target for commercial drug bestatin. Meanwhile, quercetin is a member of flavonoids possessing a wide variety of anticancer. This study aimed to determine the potential of quercetin as anti-colorectal cancer by inhibiting LTA4H through in silico molecular docking. The docking process involved optimizing quercetin structure, preparing LTA4H protein (PDB ID: 3U9W), validating the molecular docking method, and docking quercetin and bestatin on LTA4H. The binding energy of quercetin to LTA4H was -9.57 kcal/mol, while 28P native ligand and bestatin yielded -10.22 kcal/mol and -9.10 kcal/mol, respectively. Based on the binding energy value, quercetin has a potential inhibitory against the LTA4H.

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“…RMSD (Root Mean Squared Deviation) menunjukkan penyimpangan pose ligan antara struktur kristalografi dengan struktur hasil re-docking. Fleksibilitas ligan dapat mempengaruhi ketepatan posisi kompleks yang terbentuk [13]. Nilai RMSD yang mendekati nol menunjukkan kesesuaian pose ligan hasil penambatan ulang yang mirip dengan konformasi kristalografi.…”

Section: Hasil Dan Pembahasanunclassified

Penapisan Virtual Senyawa Aktif Sirih Merah (Piper crocatum) sebagai Inhibitor Angiotensin Converting Enzyme

Irsal

Seno

Safithri

et al. 2022

ath

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Lisinopril (Angiotensin Converting Enzyme inhibitor) merupakan obat pilihan lini pertama dalam pengobatan hipertensi, namun obat tersebut masih memiliki banyak efek samping. Sirih merah telah banyak digunakan dalam pengobatan herbal dan diharapkan berpotensi menghambat aktivitas ACE (Angiotensin Converting Enzyme). Penelitian ini bertujuan untuk menemukan senyawa aktif yang berpotensi menghambat ACE in silico dengan metode molecular anchoring. Enzim ACE memiliki sisi pengikatan Metal binding yang mengikat di logam zinc, interaksi tersebut melibatkan asam amino HIS383, HIS387, dan GLU411. Situs aktif dari enzim ACE terletak pada asam amino GLU384. Ion zinc merupakan komponen penting dari ACE karena terikat pada situs aktif. Terdapat 7 ligan yang berinteraksi dengan asam amino penting sesuai ligan alami dan bernilai (bebas Gibbs dan Ki) lebih negatif dari ligan alaminya. Terdapat 1 ligan yang menjadi terbaik diantara 7 ligan yaitu, 3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-5-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypentan-2-yl]- 4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12- diol.

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Potensi Senyawa Bullatalisin Sebagai Inhibitor Protein Leukotrien A4 Hidrolase Pada Kanker Kolon Secara in Silico

Cited by 14 publications

References 2 publications

In Silico Antiosteoporosis Activity of 96% Ethanol Extract of Chrysophyllum cainito L. Leaves

In Silico Antiosteoporosis Activity of 96% Ethanol Extract of Chrysophyllum cainito L. Leaves

In silico molecular docking of quercetin as anti-colorectal cancer agents by inhibiting LT4AH

Penapisan Virtual Senyawa Aktif Sirih Merah (Piper crocatum) sebagai Inhibitor Angiotensin Converting Enzyme

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