Computational exploration of palmitoyl-protein thioesterase 1 inhibition by Juniperus phoenicea L. for anti-dementia treatment DOI Creative Commons
Riyan Alifbi Putera Irsal, Gusnia Meilin Gholam,

Maheswari Alfira Dwicesaria

et al.

Journal of Taibah University Medical Sciences, Journal Year: 2024, Volume and Issue: 19(6), P. 1165 - 1180

Published: Dec. 1, 2024

Dementia, a growing concern globally, affects more than 55 million people-a number projected to rise 152 by 2050. Current medications target Alzheimer's disease, the most prevalent form of dementia. This study investigated Juniperus phoenicea L., plant used in traditional Chinese medicine, as potential inhibitor palmitoyl-protein thioesterase 1 (PPT1), an enzyme associated with J. phytochemicals were subjected silico docking against PPT1 (PDB ID: 1EH5). Docking simulations performed YASARA Structure VINA scoring. Top-ranked ligands ADMET analysis (admetlab 2.0, Protox 3.0) and PASS bioactivity prediction. Stability reactivity analyzed DFT calculations (Gaussian 09), 500 ns MD (YASARA Structure, AMBER 14 force field) assess protein-ligand complex stability. MM-PBSA was calculate binding free energies. The identified amentoflavone (-9.6 kcal/mol) top hit, followed ferruginol quercetin 3-O-pentoside. Amentoflavone formed interactions (19) PPT1. In toxicity predicted 3-O-pentoside be safe, whereas violated Pfizer rule. server indicated higher probability activity for (0.423) (0.287) dementia treatment. revealed similar electronic properties both ligands, although showed slightly favorable values. demonstrated that amentoflavone, compared galantamine, had superior stability pocket. aimed at identifying inhibitors from phytochemicals, given is developing new medications. Our findings promising candidate further investigation. These warrant research validate this compound's

Language: Английский

In silico approach of gambier extract for Diabetes Mellitus and multivariate optimization of ultrasound-assisted extraction rich polyphenol using full factorial design DOI Open Access
Shaum Shiyan, Indah Solihah,

Athirah Azelia Marsya

et al.

Journal of Research in Pharmacy, Journal Year: 2025, Volume and Issue: 29(1), P. 190 - 209

Published: March 3, 2025

The gambier leaf from Uncaria gambir (W.Hunter) Roxb. is one of the promising natural agents as an antidiabetic candidate. Through in silico approach, study delves into mechanisms extract's potential compounds, aiming to comprehend molecular underlying its activity. Additionally, investigation was conducted determine most advantageous outcome extract and characteristics ideal extract. extraction method used ultrasound-assisted (UAE). Data analysis done using a full factorial design 23 modeling approach. process involved three key factors: time, temperature, material-solvent ratio. observed responses included yield, total flavonoid content (TFC), antioxidant activity (IC50). Optimal results for were achieved with 30-minute duration at 50°C ratio 1:10, which resulted yield value 11.87%; 467.51 mgCE/g (IC50) 66.01 µg/mL desirability 0.998. optimal are moisture 0.13% drying shrinkage 0.15. has been demonstrated contain phenolic flavonoids, tannins. validation condition obtained 95% PI low high. Network pharmacology identified five compounds target proteins associated treating type 2 diabetes mellitus. Molecular docking indicated that interactions between SRC receptor nicotiflorin, AKT1, well TNF procyanidin B2, have biological treatment

Language: Английский

Citations

0
Anti-inflammatory ability of licorice (Glycyrrhiza glabra) root extract in cyclooxygenase-2 enzyme inhibition: In silico study DOI Creative Commons
Titiek Berniyanti, Mohammad Iqbal,

Naufal Ikbar Yaasir

et al.

World Journal of Advanced Research and Reviews, Journal Year: 2024, Volume and Issue: 21(1), P. 1798 - 1804

Published: Jan. 21, 2024

Background: Inflammation represents the body's natural response to injury, which can be induced by chemical, physical, or biological agents. Current approaches managing inflammatory conditions involve addressing primary etiological factors and administering anti-inflammatory medications like Nonsteroid Anti Inflammatory Drugs (NSAIDs) in inhibiting cyclooxygenase 2 (COX-2). However, data from 2021 reveals that 78.8% of patients experience gastritis as a side effect such treatment. Licorice root extract (LRE)-an ayurvedic plants emerges promising alternative due its potent properties attributed presence glycyrrhizin, constituting between 2% 25% dry weight. Objectives: To find out determine molecular inhibition compound LRE against COX-2 enzyme. Method: The process involves isolating active constituents using pubchem BioVia application, isolation site exploring RCSB PDB isolate it PyMol engaging docking simulations PyRx. Results discussions: Cyclooxygenase-2 (COX-2) pivotal enzymatic orchestrator intricately woven into fabric cascade. stands at forefront prospective candidates realm drug development, buoyed remarkable attributes. Regarding ∆Gbind value, tests show compounds inhibit better than arachidonic acid mefenamic acid. Six outperform reference compounds, indicating potential capabilities. Other activity, RMSD values affirm accuracy silico predictions. Conclusion: had oral topical drugs through with best anti-inflammation ability is 18β‐glycyrrhetic

Language: Английский

Citations

1
Molecular Docking analysis of the antibacterial effect of pomegranate (Punica granatum) fruit molasses bioactive compounds DOI Creative Commons
Hanaa S. Bekeir,

Ahmed Hamad,

Nesreen Eleiwa

et al.

Deleted Journal, Journal Year: 2024, Volume and Issue: 46(2), P. 90 - 95

Published: July 1, 2024

Pomegranate molasses is a one of functional element that has generated extensive scientific attention in the search for effective bioactive natural compounds. The in-silico effects pomegranate on foodborne pathogens were investigated using molecular docking analysis, crystal structures E. coli topoisomerase II DNA gyrase B as target model. On ATP-active pocket gyrase, binding affinities and interactions alliance acid, gallic punicalagin, punicalin examined. According to findings, novobiocin had score -6.30 Kcal/mol, whereas components (punicalagin, punicalin, gallagic ellagic acid) adopted best style with -7.2 -9.8 Kcal/mol. Our findings suggested could provide powerful antibacterial agents inhibitors via unique structural properties address antimicrobial resistance. They are being further biocontrol agent.

Language: Английский

Citations

0
Computational exploration of palmitoyl-protein thioesterase 1 inhibition by Juniperus phoenicea L. for anti-dementia treatment DOI Creative Commons
Riyan Alifbi Putera Irsal, Gusnia Meilin Gholam,

Maheswari Alfira Dwicesaria

et al.

Journal of Taibah University Medical Sciences, Journal Year: 2024, Volume and Issue: 19(6), P. 1165 - 1180

Published: Dec. 1, 2024

Dementia, a growing concern globally, affects more than 55 million people-a number projected to rise 152 by 2050. Current medications target Alzheimer's disease, the most prevalent form of dementia. This study investigated Juniperus phoenicea L., plant used in traditional Chinese medicine, as potential inhibitor palmitoyl-protein thioesterase 1 (PPT1), an enzyme associated with J. phytochemicals were subjected silico docking against PPT1 (PDB ID: 1EH5). Docking simulations performed YASARA Structure VINA scoring. Top-ranked ligands ADMET analysis (admetlab 2.0, Protox 3.0) and PASS bioactivity prediction. Stability reactivity analyzed DFT calculations (Gaussian 09), 500 ns MD (YASARA Structure, AMBER 14 force field) assess protein-ligand complex stability. MM-PBSA was calculate binding free energies. The identified amentoflavone (-9.6 kcal/mol) top hit, followed ferruginol quercetin 3-O-pentoside. Amentoflavone formed interactions (19) PPT1. In toxicity predicted 3-O-pentoside be safe, whereas violated Pfizer rule. server indicated higher probability activity for (0.423) (0.287) dementia treatment. revealed similar electronic properties both ligands, although showed slightly favorable values. demonstrated that amentoflavone, compared galantamine, had superior stability pocket. aimed at identifying inhibitors from phytochemicals, given is developing new medications. Our findings promising candidate further investigation. These warrant research validate this compound's

Language: Английский

Citations

0