Computational Analysis of<i> Gynura bicolor</i> Bioactive Compounds as Dipeptidyl Peptidase-IV Inhibitor

Rozano, Lina; Abdullah‐Zawawi, Muhammad‐Redha; Ahmad, Muhamad Aizuddin; Jaganath, Indu Bala

doi:10.1155/2017/5124165

Cited by 16 publications

(6 citation statements)

References 67 publications

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“…However, the number of these compounds can be less or more with different extraction processes either from solvents or extraction methods. 11 So to get more apigenin amounts, further research is needed regarding solvents or better extraction methods.…”

Section: Discussionmentioning

confidence: 99%

“…9 In a study by Junfeng Fan et al (2013) proving that apigenin compounds have potent DPP-4 inhibitory activity with IC50 0.14 ± 0.02 M. 2 Flavonoids in plants can be found in the form of glycosides in several glycosidic combinations. [10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29] Apigenin is one of the flavonoid compounds from plant secondary metabolites that are often found in the form of glycosides. 28 The hydrolysis method is used to release aglycones in the extract so that it can be further identified by HPLC.…”

Section: Introductionmentioning

confidence: 99%

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Difference of Acidic Adding Effect in Ethanol Extraction of White Mulberry Stem Bark (Morus alba) and DPP-4 Inhibiting Activity Screening for Identifying its Antidiabetic Potential

Agusfina¹,

Saputri²,

Sakti³

et al. 2019

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The classification of the ITS sequences of known interspecific hybrid clones into both the maternal and the maternal indicated that it was sufficient to distinguish interspecific hybrids in the genus Morus. Nanang Sasmita, et al. 2019's research states that the Adaptation of Morus alba and Morus cathayana plants in different climate and environment ABSTRACT Objective: Murberry (Morus alba) is one of the plants that can be used to treat diabetes and bioactive compounds that play a role are apigenin. Apigenin compounds have been reported to have an antidiabetic effect and are found in the form of glycosides. To separate apigenin from its glycosides, it takes the process of hydrolysis using acid. This study aims to look at the differences between ethanol extracts without hydrolysis with acids and ethanol extracts which are hydrolyzed by acid and determine their activity as dipeptidyl peptidase-4 (DPP-4) inhibitors in vitro. Methods: Morus alba stem bark dry powder was extracted MAE using 96% ethanol with acid hydrolysis using HCl 2 N and extracted without acid hydrolysis then apigenin levels can be measured by each extraction process using HPLC. DPP-4 activity was evaluated using glycyl-prolyl-7-amino-4-methyl coumarin (Gly-Pro-AMC) substrate then the inhibitory effect of extracts was determined based on the number of free AMCs by measuring fluorescence at excitation wavelengths of 350-360 nm and emission wavelengths of 450-465 nm using micro-plate readers. Sitagliptin is used as a positive control of DPP-4 inhibition in this test. Result: The ethanol extraction method with acid hydrolysis can attract more apigenin compounds than the ethanol extraction method without acid hydrolysis. The level of apigenin in the sample of ethanol extract with acid hydrolysis was 0.16%, and in the ethanol extract without acid hydrolysis was 0.04%. The amount of inhibitory activity of DPP-4 Morus alba stem bark extract was 23%, which is 0.33 times the inhibition of sitagliptin activity. Conclusion: Extraction methods with acid hydrolysis are more effective in attracting apigenin compounds than without acid hydrolysis. Morus alba stem bark extract has an anti-diabetic effect through the mechanism of action of DPP-4 inhibitors can be used as a reference for therapy of diabetes mellitus from natural ingredients.

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Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Difference of Acidic Adding Effect in Ethanol Extraction of White Mulberry Stem Bark (Morus alba) and DPP-4 Inhibiting Activity Screening for Identifying its Antidiabetic Potential

Agusfina¹,

Saputri²,

Sakti³

et al. 2019

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show abstract

“…PreADMET, a web-based application available at http://preadmet.bmdrc.org/, was used to continue the procedure. PreADMET will automatically compute the expected absorption for CaCo-2 cells, HIA (Human Intestinal Absorption), plasma protein binding (PPB), and their toxicity characteristics through the Ames test after the structure of the chemical has been transformed into molfile *.mol (molfile) format (Rozano et al, 2017;Yamashita et al, 2000;Yee, 1997;Zhao et al, 2001).…”

Section: Pharmacokinetic and Toxicity Predictionmentioning

confidence: 99%

Computational Study of 1-(3-Nitrobenzoyloxymethyl)-5-Fluorouracyl Derivatives as Colorectal Cancer Agents

Mardianingrum

Susilawati

Ruswanto

2022

Valensi

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Cancer is one of the chronic diseases with a reasonably high increase at this time. One type of cancer with the highest mortality rate is colorectal cancer. Colorectal cancer is cancer that occurs in the colon and rectum. Based on GLOBOCAN data (2018), cases of colorectal cancer in Indonesia reached 8.6% or 30,017 people and were the second most common cause of death in men and the third in women. The development of cancer drugs to obtain drugs with better activity, lower toxicity, and working more selectively through structural modifications is still being carried out until now. This study aims to determine the pharmacokinetic properties and stable interactions between the thymidylate synthase and one of the 78 derivatives of 1-(3-nitrobenzoiloximethyl)-5-fluorouracyl (NB5FU) by in silico, namely molecular docking, and molecular dynamics simulations. The result shows that the NB5FU78 derivative compounds have better pharmacokinetic properties than NB5FU. Lipinski's rules of five criteria that fill the requirements have a smaller free bond energy value than NB5FU. Based on the results of molecular dynamics simulations carried out for 5 ns, the NB5FU78 derivative has a stable interaction with the thymidylate synthase (TS) receptor with total bond energy of -36.36 kcal/mol.

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“…After the structure of the compound was converted into molfile *.mol (molfile) format, PreADMET will calculate the predicted absorption for Caco2 cells, HIA (Human Intestinal Absorption), plasma protein binding (PPB) and their toxicity parameters through the Ames test automatically. (Rozano et al, 2017;Yamashita et al, 2000;Yee, 1997;Zhao et al, 2001).…”

Section: Preadmet and Toxicitymentioning

confidence: 99%

Synthesis and virtual screening of bis-(4-(tert-butyl)-N-(methylcarbamothioyl) benzamide)-Iron (III) complex as an anticancer candidate

et al. 2021

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Thiourea derivatives were much used in drug discovery and drug-making, such as for an anticancer. The formation of drug complexes can increase lipophilicity through chelation formation, and the drug action is significantly upward due to the effective permeability to the center. In another study, the alteration of the compound becomes the complex with metal will grow in its activity so recently we have synthesized the Bis-(4-(Tert-Butyl)-N-(Methylcarbamothioyl) Benzamide)-Iron (III) complex. The synthesis of Fe (III) metal with the 4-(Tert-Butyl)-N-(Methylcarbamothioyl) Benzamide in ethanol by reflux at 75 o C for 7 hours. Hot Stage Microscopy, UV-Visible Spectrophotometry Infrared Spectrophotometry, and Massa Spectrophotometry were used to characterize the complex. This study concerns representing, inferring, and predicting pharmacokinetics and toxicity and molecular docking complexes. The complex weight was 0.29469 g. Its purity has been tested using the melting point determination and has obtained its range was 113 o -115 o C. The Characteristics of Bis-(4-(Tert-Butyl)-N-(Methylcarbamothioyl) Benzamide)-Iron(III) complex have a maximum wavelength of 260 nm and provide absorption of Fe-O vibrations at wavenumbers 478.2 cm -1 and 588 cm -1 , and the m/z complex of spectrophotometry mass was 559.31. The molecular docking process was performed using AutodockTools-1.5.6 software. It showed that Bis-(4-(Tert-Butyl)-N-(Methylcarbamo-thioyl)Benzamide)-Iron(III) complex could interact with ribonucleotide reductase enzyme, and it has better interaction than the 4-(Tert-Butyl)-N-(Methylcarbamothioyl)Benzamide with the binding affinity energy (ΔG)of -8.52 kcal/mole and the constant inhibition (Ki ) of 568.55 nM.

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Computational Analysis of Gynura bicolor Bioactive Compounds as Dipeptidyl Peptidase-IV Inhibitor

Cited by 16 publications

References 67 publications

Difference of Acidic Adding Effect in Ethanol Extraction of White Mulberry Stem Bark (Morus alba) and DPP-4 Inhibiting Activity Screening for Identifying its Antidiabetic Potential

Difference of Acidic Adding Effect in Ethanol Extraction of White Mulberry Stem Bark (Morus alba) and DPP-4 Inhibiting Activity Screening for Identifying its Antidiabetic Potential

Computational Study of 1-(3-Nitrobenzoyloxymethyl)-5-Fluorouracyl Derivatives as Colorectal Cancer Agents

Synthesis and virtual screening of bis-(4-(tert-butyl)-N-(methylcarbamothioyl) benzamide)-Iron (III) complex as an anticancer candidate

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