Toxicological Profile and Therapeutic Potentials of Impatiens chinensis Leaf Extract: Exploring Antibacterial, Antioxidant, Antidiabetic and Insecticidal Properties

Pharmacological Research - Natural Products, Journal Year: 2025, Volume and Issue: unknown, P. 100238 - 100238

Published: May 1, 2025

Language: Английский

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In silico evaluation of guarana's bioactive compounds for diabetes, inflammation, and oxidative stress: Insights from molecular docking and ADMET profiling

Results in Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 102394 - 102394

Published: May 1, 2025

Language: Английский

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In vitro antibacterial and antioxidant activity of flavonoids from the roots of Tephrosia vogelii: a combined experimental and computational study

Zeitschrift für Naturforschung C, Journal Year: 2024, Volume and Issue: 79(9-10), P. 305 - 327

Published: June 12, 2024

Abstract Tephrosia vogelii is a traditional medicinal plant used to treat hypertension, diarrhea and urinary disorders. Silica gel chromatographic separation of CH 2 Cl /MeOH (1:1) roots extract T. afforded seven compounds namely; β-sitosterol ( 1a ), stigmasterol 1b 6a, 12a-dehydro-deguelin tephrosin 3 maackiain 4 obovatin 5 ) 6-oxo, 6 ). GC-MS analysis essential oils from the root displayed total 17 which cis-nerolidol (41.7 %) cadinol (19.7 were major constituents. extract, MeOH showed moderate inhibitory activity against Pseudomonas aeruginosa with MIC value 0.5, 0.66, 0.83 mg/mL, respectively, compared ciprofloxacin (MIC 0.078 μg/mL). 12a-dihydro-deguelin significant S. epidermis values 0.66 mg/mL. Tephrosin also antibacterial Staphylococcus aureus Proteus mirabilis 0.5 (0.312 The radical scavenging results indicated that potent DPPH IC 50 10.97, 10.43 10.73 μg/mL, ascorbic acid (IC 5.83 docking prediction revealed best binding energy −8.1 kcal/mol towards pyruvate kinase (PDB ID: 3T07) −7.9 P. urease 1E9Y) DNA gyrase B Escherichia coli (PDB: 4F86) receptors (−7.2 −8.0 kcal/mol). Maackiain minimum −8.2 LasR protein ID 2UV) epidermidis FtsZ 4M8I), respectively. SwissADME drug-likeness Pro Tox II toxicity – obeyed Lipinski’s rule five 0 violations none them found be hepatotoxic, mutagenic, cytotoxic, in vitro assessment supported by silico crude extracts isolated promising antioxidant activity, proves therapeutic potential .

Language: Английский

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Exploring the therapeutic mechanisms of millet in obesity through molecular docking, pharmacokinetics, and dynamic simulation

Frontiers in Nutrition, Journal Year: 2024, Volume and Issue: 11

Published: Oct. 18, 2024

Obesity, a prevalent global health concern, is characterized by excessive fat accumulation, which confers significant nutritional and risks, including shortened lifespan diminished wellbeing. Central to the regulation of energy balance food intake mass obesity-associated (FTO) protein, modulates interplay between caloric consumption expenditure. Given its pivotal role in obesity regulation, identification effective inhibitors targeting FTO protein imperative for developing therapeutic interventions. Currently available anti-obesity drugs are often plagued undesirable side effects. In contrast, natural plant-derived bioactive compounds gaining prominence pharmaceutical industry due their efficacy lower incidence adverse Little Millet, traditional cereal known rich profile high satiety index, was investigated this study using molecular docking dynamics simulation approach potential as an agent. Our research demonstrates that four from Millet exhibit superior binding energies ranging 7.22 8.83 kcal/mol, compared standard drug, orlistat, has 5.96 kcal/mol. These fulfilled all drug-like criteria, Lipinski, Ghose, Veber, Egan, Muegge rules, exhibited favorable profiles terms distribution, metabolism, prolonged half-life without toxicity. Conversely, orlistat associated with hepatotoxicity, reduced half-life, multiple violations drug-likeness parameters, undermining efficacy. Molecular simulations Gibbs free assessments revealed identified maintain stable interactions key residues protein’s active site. We propose further validation through extensive vitro , vivo clinical studies ascertain these combating obesity.

Language: Английский

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Comparative Analysis of the Structure and Pharmacological Properties of Some Piperidines and Host–Guest Complexes of β-Cyclodextrin

Molecules, Journal Year: 2024, Volume and Issue: 29(5), P. 1098 - 1098

Published: Feb. 29, 2024

Pain and anesthesia are a problem for all physicians. Scientists from different countries constantly searching new anesthetic agents methods of general anesthesia. In anesthesiology, the role importance local always remain topical. present work, comparative analysis results pharmacological studies on models conduction terminal anesthesia, as well acute toxicity inclusion complex 1-methyl-4-ethynyl-4-hydroxypiperidine (MEP) with β-cyclodextrin, was carried out. A virtual screening activity were also performed number prepared piperidine derivatives their host–guest complexes β-cyclodextrin to identify structure–activity relationship. Various programs used study biological in silico. For chemical properties, data previous works used. some derivatives, dosage forms beta-cyclodextrin complexes. Some compounds recognized promising anesthetics. Pharmacological have shown that KFCD-7 is more active than reference drugs terms but less complexes, based other piperidines. This fact good agreement predicted activity.

Language: Английский

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In vitro antibacterial, antioxidant, in silico molecular docking and ADEMT analysis of chemical constituents from the roots of Acokanthera schimperi and Rhus glutinosa

Applied Biological Chemistry, Journal Year: 2024, Volume and Issue: 67(1)

Published: Sept. 2, 2024

Abstract Acokanthera schimperi is a medicinal plant traditionally used for the treatment of wounds, scabies, and malaria. Rhus glutinosa has been also utilized management ectoparasites hemorrhoids. Silica gel column chromatography separation CH 2 Cl /MeOH (1:1) extract root A. afforded oleic acid ( 1 ), lupeol dihydroferulic 3 acovenosigenin A- 3-O-α-L-rhamnopyranoside 4 ) sucrose 5 whereas / MeOH roots extracts R. β-sitosterol 6 (E)-5-(heptadec-14-en-1-yl)-4,5-dihydroxycyclohex-2-enone 7 methyl gallate 8 gallic 9 ). The structures compounds were established using spectroscopic (1D 2D NMR) FT-IR techniques. Disc diffusin DPPH assay used, respectively, to evaluate antibacterial antioxidant potential isolated compounds. showed modest effect against E.coli with an inhibition zone (ZI) 16 ± 0.0 mm compared ciprofloxacin (ZI 27.0 mm). maximum activity S. aureus ZI 17.3 0.04 18.0 mm, respectively. At mg/mL, highest was noted by 18.6 0.08 mm. Dihydroferulic displayed potent scavenging radical respective IC 50 10.66, 7.48, 6.08 µg/mL, ascorbic (IC 5.83 µg/mL). Molecular docking results that exhibited strong binding energy -7.7 − 10 kcal/mol towards PDB ID: 4F86 3T07, (-6.5 7.2 kcal/mole). Towards 1DNU receptor, , minimum -5.1, -4.8, 4.9 kcal/mol, (-5.7 kcal/mol). Swiss ADME prediction indicated obeyed Lipinksi rule five Veber 0 violations. in vitro supported silico analysis can potentially be lead candidates pathogenic free radical-induced disorders.

Language: Английский

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Assessment of the conceivable inhibitory activity of pathogenic microorganisms extracted from seaweed using phytochemicals, antioxidants, and in-silico molecular dynamic simulation

Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)

Published: Oct. 5, 2024

Turbinaria ornata, Polycladia myrica, and Padina pavonica is a perennial Mediterranean-native seaweed that commonly used for mass display. The principal aims of this reconnaissance were the isolation various compounds from methanolic seaweeds extraction screening potential effect as antibacterial, antioxidant. micro-dilution method was to measure antibacterial activity. Gas chromatography-mass spectrophotometry (GC. Mass) abused analyze chemical components extract. existence 19 secondary metabolites discovered using GC–MS analysis: 8 different each seaweed's species. Among these bioactive compounds, 4 P. extract showed binding affinity ability react with Beta-ketoacyl synthase (PDB ID 1EK4) Escherichia coli. phytocompounds' drug-like poisonous characteristics predicted. Auto Dock examine ligand receptor complexes' strength. T. ornate had highest activity against K. pneumonia, 22.50 mm (0.78 µg/ml) 22.23 (5.10 obtained, respectively. In concentration-dependent manner, demonstrated substantial antioxidant scavenging (78.00%, IC50 = 6.35 µg/ml), while ascorbic acid 96.45% impact. Because chemicals bind Lipinski Ro5, they have characteristics. no hepatotoxic effects. has prospect being source medicinal chemicals. docking investigation found strong correlation between experimental results results. Finally, brown extract, particularly antioxidant, free radical properties.

Language: Английский

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Antidiabetic Activity, Phytochemical Analysis, and Acute Oral Toxicity Test of Combined Ethanolic Extract of Syzygium polyanthum and Muntingia calabura Leaves

The Scientific World JOURNAL, Journal Year: 2024, Volume and Issue: 2024(1)

Published: Jan. 1, 2024

is known for its capacity to regulate blood glucose levels in individuals with diabetes, while

Language: Английский

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Preparation, in vitro and in silico Antioxidant and Antibacterial Studies of 4-Aminoacetanilide Azo Derivatives

Journal of the Indian Chemical Society, Journal Year: 2024, Volume and Issue: 101(11), P. 101341 - 101341

Published: Sept. 6, 2024

Language: Английский

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In-silico evaluation of Cassia occidentalis phytochemicals for Plasmodium falciparum plasmepsin V inhibition: Revealing antimalarial potential

South African Journal of Botany, Journal Year: 2024, Volume and Issue: 177, P. 527 - 541

Published: Dec. 28, 2024

Language: Английский

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