Studi Molecular Docking Senyawa Golongan Flavonol Sebagai Antibakteri

Wardaniati, Isna; Herli, Muhammad Azhari

doi:10.36341/jops.v1i2.489

Cited by 4 publications

(4 citation statements)

References 6 publications

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“…The greater the difference in electronegativity of a compound, the greater will be ionic bonds or hydrogen bonds or hydrophobic interactions. The shorter the bond distance, the stronger the bond [36].…”

Section: The 2d Visualizationmentioning

confidence: 99%

The Compounds of Tuna-Shredded (Thunnus sp.) Fortified Banana Blossom Extracts’ Antioxidant Activity and Xanthine Oxidase Enzyme Inhibition Capacity: An In Vitro-In Silico Study

Djamaludin,

Hardoko,

Dailami

et al. 2023

Indones. J. Chem.

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Tuna is one of the fish source of nutrition for humans because it contains high-quality protein and omega-3 fatty acids, which are beneficial for health. Tuna can be processed into various products, such as tuna-shredded. But it still has a drawback, i.e., the lower-fiber content. To enrich the fiber of tuna-shredded, fortification with banana blossoms can be developed as functional food such as preventing gout arthritis. The aims of this study were to develop a diversified product of tuna-shredded fortified banana blossoms and to determine the antioxidant activity in vitro and anti-arthritis gout through inhibition of the xanthine oxidase (XO) enzyme in silico. The method used was a simple, completely randomized design. The formulation of tuna-shredded used fortification and active compounds analyzed by LC-HRMS. The antioxidant activity was analyzed by the DPPH. Inhibition of the XO enzyme was analyzed by molecular docking in silico. The results showed that tuna-shredded extract contained 32 compounds, which had total phenolic was 0.00134 mg GAE/g, total flavonoid was 0.0006670 mg QE/g, and IC50 was 4.38 ppm. Ferulic acid had the potential to inhibit the XO enzyme with binding affinity was -9.70 kcal/mol through hydrogen bonds and hydrophobic interactions.

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Section: The 2d Visualizationmentioning

confidence: 99%

The Compounds of Tuna-Shredded (Thunnus sp.) Fortified Banana Blossom Extracts’ Antioxidant Activity and Xanthine Oxidase Enzyme Inhibition Capacity: An In Vitro-In Silico Study

Djamaludin,

Hardoko,

Dailami

et al. 2023

Indones. J. Chem.

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“…In silico (computerized) test of the asiaticoside compound against the target protein Propionibacterium acnes (acne-forming bacteria) PDB ID (1VJY), which obtained the results of the docking score (binding energy), RSMD (Root Mean Square Deviation) value, 2D interaction image between ligand and protein (Wardaniati & Herli, 2018).…”

Section: In Silico Testmentioning

confidence: 99%

In Silico Test and in Vitro Test of Asiatycoside Nanoemulsion Formula as Antibakteri Propionibacterium Acnes

Eriadi,

Chairunisa,

Bakhtra

et al. 2023

Int. J. Res. Publ. Rev.

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Asiaticoside is a triterpenoid glycoside compound obtained from the pegagan plant (Centella asiatica L. Urban). This asiaticoside can be used to heal wounds and reduce reddish acne scars. Asiaticoside has poor absorption and excellent solubility. Nanoemulsion preparations will improve poor absorption of asiaticoside.Nanoemulsion can improve the properties of active compounds with poor absorption with very small particle sizes ranging from 1-100 nm, aiming to increase the permeability of active substances and improve absorption. This research aims to determine the in-silico test of the asiaticoside nanoemulsion formula against androgen receptor protein molecules in the pathogenesis of Propionibacterium acnes (PDB ID: 1VJY) and to determine the in vitro test of the asiaticoside nanoemulsion formula against the Propionibacterium acnes using the disc diffusion method. Based on the results of the in-silico test, it can be predicted that the asiaticoside compound has the potential as an antibacterial with a protein binding mechanism (1VJY), and the asiaticoside nanoemulsion formula has antibacterial activity against Propionibacterium acnes.

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“…The in silico method is widely used in initial research endeavours to discover anticancer, antiviral, and bioactive compounds that can be used as drug candidates (Wardaniati et al, 2018). Silico testing generally uses the molecular docking method.…”

Section: Introductionmentioning

confidence: 99%

Predicting toxicity and conducting molecular docking analysis of compounds from unripe kayu banana fruit (Musa paradisiaca L. var. Kayu) against 3mzd and 2q85 proteins in Escherichia coli for antibacterial activity

Ningsih,

Syahrani,

Septama

et al. 2024

Pharm Educ

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Background: Protein 3MZD and 2Q85 are proteins that play a role in the biosynthesis of bacterial cell walls because they participate in the formation stage of peptidoglycan which is an important component of the bacterial cell wall. The purpose of this study was to characterize the bioactive compounds as antibacterial agents using a docking molecule approach and conduct preliminary screening for the discovery of alternative drugs, as well as to determine the safety of those alternative drugs with toxicity predictions. Method: The potency of bioactive compounds was analyzed using PLANT, the Online Protox II web server, and related programs used to assess the bioactivity of these compounds. The comparison drug ligand used is chloramphenicol. Results: The binding energy (ΔG) of ligand 9 was lower than natural ligands, reference ligands, control ligands, and other ligands. Furthermore, the predicted toxicity of this compound is in the category of toxicity of class 5. Conclusion: Unripe banana extract has been predicted to have potential as a drug against bacteria based on molecular docking studies.

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Studi Molecular Docking Senyawa Golongan Flavonol Sebagai Antibakteri

Cited by 4 publications

References 6 publications

The Compounds of Tuna-Shredded (<i>Thunnus</i> sp.) Fortified Banana Blossom Extracts’ Antioxidant Activity and Xanthine Oxidase Enzyme Inhibition Capacity: An <i>In Vitro-In Silico</i> Study

The Compounds of Tuna-Shredded (<i>Thunnus</i> sp.) Fortified Banana Blossom Extracts’ Antioxidant Activity and Xanthine Oxidase Enzyme Inhibition Capacity: An <i>In Vitro-In Silico</i> Study

In Silico Test and in Vitro Test of Asiatycoside Nanoemulsion Formula as Antibakteri Propionibacterium Acnes

Predicting toxicity and conducting molecular docking analysis of compounds from unripe kayu banana fruit (Musa paradisiaca L. var. Kayu) against 3mzd and 2q85 proteins in Escherichia coli for antibacterial activity

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