Analisis Selektivitas Senyawa Turunan Diosmetin Sebagai Antioksidan Baru dengan menggunakan Metode MolecularDocking

Martati, Titiek; Mumpuni, Esti; Mulatsari, Esti; Maryanto, Kenny

doi:10.35617/jfi.v10i1.581

Cited by 3 publications

(7 citation statements)

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“…The match of an active site or urgent mooring site induces the conversion of ligand conformation, known by the release of a certain amount of energy called Gibbs docking energy (ΔGbind). Docking score is calculated among others with ChemPLP value based on Gibbs free energy, where the smaller (the negative) the value of the test compound against the comparative compound, then it can be said that the compound has a good binding affinity to receptors (Martati et al, 2019;Tegar & Purnomo, 2013). Protocol molecular docking is accepted when the RMSD heavy atoms of the docking result of compounds against the target protein are less than 2.0 Å (Purnomo, 2013).…”

Section: Resultsmentioning

confidence: 99%

“…Ligan in ligand_2D.mrv format was selected into 10 conformers, then saved as ligand.mol2. The procedure is performed for native ligands, comparative compounds, and test compounds (Purnomo, 2011;Martati et al, 2019).…”

Section: Preparation Of Native Ligands Comparative Compounds and Test...mentioning

confidence: 99%

“…Selected the lowest score is then saved in the form of a mol2 file. The calculation of RMSD (Root Mean Square Distance) from the optimization results using the YASARA program according to the results of experiments or structure proteins (Purnomo, 2011;Martati et al, 2019).…”

Section: Protein Validation and Rmsd Value Assignmentmentioning

confidence: 99%

“…PLANTs application is run via VirtualBox. Native ligand files, test compounds, and comparative compounds obtained from the preparation procedure are then docked using the PLANTs program against the predicted proteins, by writing a specific shell script on VirtualBox until a docking score output obtained (ChemPLP) (Purnomo, 2011;Martati et al, 2019).…”

Section: Docking Of Compoundsmentioning

confidence: 99%

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In-silico study of antioxidant-anticancer activity of phenolic and flavonoid compounds of Mangifera species using molecular docking PLANTs

Ramadhan,

Forestryan,

Sayakt

et al. 2023

JIF

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Background: The development of science and technology has created a study of anticancer drug discovery through molecular docking. This method can be applied to screening natural compounds that have antioxidant properties as anticancer candidates.Objective: The aim of the in-silico study is to find out the potential antioxidant-anticancer activities using molecular docking of phenolic and flavonoid compounds contained in the Mangifera species.Methods: Mangiferin, homomangiferin, isomangiferin, quercitrin, kaempferol 3-O-glucoside, catechin, epicatechin, daidzein, genistein, α-tocopherol, gallic acid as the test compounds and Vitamin C, doxorubicin, and hydroxyurea as comparison were prepared with MarvinSketch. The targeted protein data bank (PDB) codes used are 1V4S, 1XAN, 2BEL, 4K7O, 5M2F, 6COX, and 2W3L which were prepared with YASARA. The prepared compounds and proteins docked with each other using PLANTs software.Result: The in-silico results showed that only vitamin C can exceed the native ligand docking against the 1V4S receptor. α-tocopherol has a better binding affinity compared to vitamin C on 1XAN, 2BEL, and 5M2F but could not reach the native ligand score. All of the test compounds have potential antioxidant activity against the 4K7O protein receptor, but α-tocopherol is the only one that has the ability to inhibit the 6COX protein receptor. α-tocopherol also has better anticancer activity against breast cancer initiator (2W3L) compared to other test compounds, doxorubicin, hydroxyurea, and native ligands. Conclusion: The conclusion is that α-tocopherol has the most potential as an antioxidant and anticancer candidate through in silico studies.

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Section: Resultsmentioning

confidence: 99%

Section: Preparation Of Native Ligands Comparative Compounds and Test...mentioning

confidence: 99%

Section: Protein Validation and Rmsd Value Assignmentmentioning

confidence: 99%

Section: Docking Of Compoundsmentioning

confidence: 99%

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In-silico study of antioxidant-anticancer activity of phenolic and flavonoid compounds of Mangifera species using molecular docking PLANTs

Ramadhan,

Forestryan,

Sayakt

et al. 2023

JIF

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“…Caffeine compounds are included in the alkaloid group that can be used as an anti-cancer with a mechanism of selectively increasing apoptosis in cancer cells (Ayuningtias et al, 2017). Diosmetin compounds can be used as anticancer, because they produce anti-carcinogenic effects by increasing apoptosis and inhibiting cell proliferation (Martati et al, 2018).…”

Section: Concentration Log Figure 2 Interlog Regression Equationmentioning

confidence: 99%

The Effect Of Dosage Of Mangrove Leaf Extract Avicennia Marina On The Viability Of Hela Cells

Rahman

2021

JSCRTE

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Cervical cancer is caused by infection with the Human Papilloma Virus (HPV) which attacks the reproductive organs of sexually active women. Treatment is done alternatively using natural materials such as mangrove plants. Avicennia marina is a type of mangrove plant that has been used in alternative medicine because of its potential as an anticancer. This study aimed to determine the effect of Avicennia marina mangrove leaf extract on the viability of HeLa cells. Avicennia marina mangrove leaf powder was extracted using graded maceration. The solvents used include n-hexane, ethyl acetate, and ethanol. The results showed that the LC50 value was 98.55 ppm, it means that the ethanol extract has toxic properties. Phytochemical test results of Avicennia marina mangrove leaf extract contain saponins, steroids/triterpenoids, flavonoids and tannins. The test results showed that the extract yield was 14.40%, the water content of the extract was 16.57%, and the total phenol was 1915.92 mg/g GAE. The results of the LC- MS test resulted in suspected compounds including Caffeine and Diosmetin. The ethanol extract of Avicennia marina mangrove leaves was cytotoxic to heLa cell viability with the resulting IC50 value of 115.345 g/mL.

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The Effect Of Mangrove Leaf Extract Dosage Sonneratia Alba On Hela Cell Viability

Suryaningrum

2021

JSCRTE

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Cervical cancer is caused due to infection from the Human Papilloma Virus (HPV) which attacks the sexually active female reproductive organs. Treatment is carried out alternatively using natural ingredients such as mangroves. Sonneratia alba is a type of mangrove plant that has been used in alternative medicine because of its potential as an anticancer. This study aims to determine the effect of Sonneratia alba mangrove extract on heLa cell viability. The Sonneratia alba leaf powder was extracted using stratified maceration. The solvents used include n-hexane, ethyl acetate, and ethanol. The results showed that the LC50 value was 3.59 ppm, this means that the ethyl acetate extract has toxic properties. Phytochemical test results of Sonneratia alba leaf extract contain alkaloid compounds, steroids / triterpenoids, and tannins. The results of the test yield extract were 12.60%, extract water content was 21.24%, and total phenol was 504.08 mg / g GAE Test The results of the LC-MS test resulted in the suspicion of compounds including diosmetin, caffeine, and turmeron. The ethyl acetate extract of Sonneratia alba leaves was cytotoxic against heLa cell viability with the resulting IC50 value of 478.630 µg / mL

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Analisis Selektivitas Senyawa Turunan Diosmetin Sebagai Antioksidan Baru dengan menggunakan Metode MolecularDocking

Cited by 3 publications

References 0 publications

In-silico study of antioxidant-anticancer activity of phenolic and flavonoid compounds of Mangifera species using molecular docking PLANTs

In-silico study of antioxidant-anticancer activity of phenolic and flavonoid compounds of Mangifera species using molecular docking PLANTs

The Effect Of Dosage Of Mangrove Leaf Extract Avicennia Marina On The Viability Of Hela Cells

The Effect Of Mangrove Leaf Extract Dosage Sonneratia Alba On Hela Cell Viability

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