Real-world application of molecular docking in drug discovery

Advances in pharmacology, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

Language: Английский

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Uncovering and evaluating coconut oil-loaded silica nanoemulsion as anti-viral, bacterial, and fungal: synthesis, fabrication, characterization, and biosafety profiles

Beni-Suef University Journal of Basic and Applied Sciences, Journal Year: 2024, Volume and Issue: 13(1)

Published: June 9, 2024

Abstract Background Coconut oil, a natural component abundant in terpenoids, possesses various physiological functions. The global concern over the spread of viral infections and antimicrobial-resistant bacteria fungi has highlighted need for novel treatments. with its known antimicrobial properties, presents an attractive candidate combating these pathogens. This study aims to investigate potential coconut oil-loaded silica nanoemulsion (ON@SiO 2 ) as therapeutic agent against viral, bacteria, fungal Results synthesized using eco-friendly, cost-effective method native oil (CO). Characterization confirmed successful synthesis on nanoscale good distribution. Three samples (ON-1@SiO , ON-2@SiO ON-3@SiO were prepared, average particle sizes 193 nm, 200 325 respectively. Evaluation cytotoxicity Vero-E6 cell lines indicated safety ON-0@SiO CC50 values 97.5 mg/ml 89.1 mg/ml, demonstrated anti-Herpes I II (HSV1 HSV2) activity, IC50 1.9 2.1 Additionally, exhibited promising antibacterial activity E. coli, P. aeruginosa, S. aureus, B. subtilis MIC 25 12.5 3.12 Conclusions showed antifungal C. albicans unicellular fungus, mg/ml. Overall, ON@SiO antiviral, antibacterial, properties.

Language: Английский

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In vitro and in silico biopotentials of phytochemical compositions and antistaphylococcal and antipseudomonal activities of volatile compounds of Argania spinosa (L.) seed oil

Frontiers in Bioengineering and Biotechnology, Journal Year: 2024, Volume and Issue: 12

Published: March 13, 2024

Active components in medicinal plants provide unlimited useful and traditional medicines. Antimicrobial activities are found secondary metabolites plant extracts such as argan oil. This experimental investigation aims to determine oil’s volatile compounds examine their vitro antimicrobial properties. In silico simulations, molecular docking, pharmacokinetics, drug-likeness prediction revealed the processes underlying biological possessions. Gas chromatography–mass spectrometry (GC/MS) was used screen primary components. docking studies were investigate ability of selected bioactive constituents oil act effectively against Pseudomonas aeruginosa Staphylococcus aureus ( S. ) isolated from infections. The goal study interact with both bacteria’s essential therapeutic target protein. 21 chemicals identified by GC/MS. Docking results for all P. protease proteins ranged −5 −9.4 kcal/mol −5.7 −9.7 kcal/mol, respectively, compared reference ligands. Our result indicates that 10-octadecenoic acid, methyl ester most significant compound affinity scores proteins, respectively. minimal bactericidal concentration (MBC) inhibitory (MIC) 0.7 ± 0.03 0.5 0.01 0.4 0.3 0.02 , We confirmed properties showed growth inhibition aeruginosa.

Language: Английский

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Unlocking the potential: a specific focus on vesicular stomatitis virus as a promising oncolytic and immunomodulatory agent in cancer therapy

Deleted Journal, Journal Year: 2024, Volume and Issue: 1(1)

Published: Oct. 4, 2024

Language: Английский

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