Antioxidant Activities and Molecular Docking of N-benzoyl-N’-naphthylthiourea Derivatives DOI
Dewi Sinta Megawati, Juni Ekowati,

Siswandono Siswodihardjo

et al.

Research Journal of Pharmacy and Technology, Journal Year: 2024, Volume and Issue: unknown, P. 6063 - 6069

Published: Dec. 27, 2024

Oxidative stress occurs when the body accumulates reactive oxygen species (ROS), which can be generated through enzymatic reactions or interacts with cellular molecules. Antioxidants are frequently employed to impede, postpone, minimize oxidative within human body. These antioxidants supply electrons free radicals, thereby counterbalancing their harmful effects. Compounds containing thiourea groups have attracted attention due diverse pharmaceutical properties, including roles as antioxidants. This study aims determine antioxidant potential of N-benzoyl-N’-naphthylthiourea (BNTU) and its four derivatives. research evaluates activity BNTU derivatives using scavenging method DPPH radicals. A docking revealed interactions between binding models (human ROS1 kinase, PDB ID 3ZBF) properties target compounds. Based on results test, it was found that (IC50) for 4CFBNTU recorded at 189.6 ppm, whereas 3CFBNTU showed a measurement 294.5 ppm. Conversely, BNTU, 4TBBNTU, 4OCBNTU displayed IC50 values surpassing 400 As Antioxidant Activity Index (AAI), The AAI < 0.56. obtained consistent conclusions drawn from investigation. better than lead compound. Among them, exhibits best activity, although relatively weak.

Language: Английский

Evaluation of In Silico and In Vitro Antidiabetic Properties of 4-(Hydroxysubstituted Arylidene)-2-Phenyloxazol-5(4H)-one Derivatives DOI Creative Commons

R. Jayasinghe,

Nawanjana T. Padukkage Dona,

Visal C. Lorensu Hewage

et al.

ACS Omega, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 18, 2025

Oxazolones are heterocyclic molecules characterized by a five-membered ring containing both nitrogen and oxygen atoms. It is significant pharmacophore for therapies as well synthon many physiologically active compounds. Since diabetes chronic disease that affects how the body metabolizes sugars, major focus of this study was to evaluate antidiabetic properties synthetic 4-( Hydroxysubstituted arylidene)-2-phenyloxazol-5(4 H )-one derivatives in silico vitro. Derivatives were synthesized Erlenmeyer Justus method with slight modifications. Structures confirmed physical, FTIR, 1H NMR, 13C HRMS data. Mainly, determined via α-amylase inhibitory activity, α-glucosidase glycation glucose uptake yeast cell assay, kinetic studies. The ability compounds inhibition α-glucosidase, drug-likeness model score evaluations, possible adverse effects, ADMET profiles also investigated results indicate 5e exhibits highest toward enzyme mixed inhibition, while 5b showed pattern presence acarbose standard drug. In protein demonstrated strong at higher concentrations, surpassing quercetin. Maximum potential transport across membrane Saccharomyces cerevisiae shown 5e. Under studies, affinity enzyme, 5d enzyme. These show good correlation between vitro studies Overall, from suggest increment number hydroxyl groups structure may enhance activity oxazol-5(4H)-one attached phenyl promising candidates treatment diabetic mellitus. Further, it suggests more research required validate efficacy mechanisms action these

Language: Английский

Citations

0
In Silico Drug Discovery of Solanum torvum as a Phytotherapeutic Aromatase Inhibitor for PCOS-Induced Infertility: A Comparative Study with FDA-Approved Drugs DOI Creative Commons
Abbas Alam Choudhury, Anil Bhattarai, Subhrajeet Sahoo

et al.

Published: March 1, 2025

Language: Английский

Citations

0
An efficient green synthesis and in vitro evaluation of novel adamantane-containing 4-thiazolidinone derivatives as anticancer agents DOI

Mina Abkar Aras,

Nahideh Jafari,

Adeleh Moshtaghi Zonouz

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1321, P. 139708 - 139708

Published: Aug. 23, 2024

Language: Английский

Citations

2
Organobase catalyzed synthesis of pyranopyrazoles with X-ray crystallography, docking and ADME studies DOI Creative Commons
Md. Musawwer Khan,

Bhoomika Singh,

Anam Arif

et al.

Tetrahedron Green Chem, Journal Year: 2024, Volume and Issue: 4, P. 100050 - 100050

Published: July 14, 2024

An organobase assisted approach is adopted to synthesize pyranopyrazole derivatives in one pot. Three-component condensation reaction of 3-methylpyrazolin-5-ones, aromatic aldehydes and malononitrile were catalyzed by 5 mol% 4-dimethylaminopyridine (DMAP) ethanol at room temperature. Key aspects this are simple filtration without the need time-consuming column purification; good yields; cost-effectiveness use easily available solid organo-base as a catalyst. A broad substrate scope variety functional group tolerance permit diversity generation pot operation. In silico, molecular-docking studies compounds performed with anti-inflammatory active drugs i.e. indomethacin celecoxib also studied for their pharmacokinetic properties absorption, distribution, metabolism, excretion (ADME). The results obtained most synthesized promising all them comply well satisfying Lipinski rule (RO5) 0 violation.

Language: Английский

Citations

0
Studies of the Novel Bioactive Acridine‐1,3‐thiazolidin‐4‐one Derivatives With Human Serum Albumin Using Fluorescence Spectroscopy and Molecular Modelling DOI

Eva Konkoľová,

Martina Miháliková,

Katarzyna E. Nowak

et al.

Luminescence, Journal Year: 2024, Volume and Issue: 39(12)

Published: Dec. 1, 2024

ABSTRACT In this study, we employ spectroscopic, thermodynamic and molecular docking approaches to identify the mechanism by which thiazolidinone derivatives 4a – 4d bind with human serum albumin. It has been suggested that affinity of interaction HSA is within optimal range necessary for transportation distribution compounds organism. The binding constant values derivative/HSA complexes were found be 0.03–5.87 × 10 5 M −1 . Both Δ H 0 S negative, indicates occurs mainly through van der Waals forces hydrogen bonding. negative calculated G indicate a spontaneous process. Our study also reveals subdomain IB (Site III) alters conformation stability HSA. Molecular simulations suggest main are interactions, hydrophobic interactions bonds. studied showed weak DPPH‐scavenging activity at all tested concentrations. results compound 4b phenyl substituent nitrogen atom 1,3‐thiazolidin‐4‐one moiety can considered most potent antioxidant in series.

Language: Английский

Citations

0
Antioxidant Activities and Molecular Docking of N-benzoyl-N’-naphthylthiourea Derivatives DOI
Dewi Sinta Megawati, Juni Ekowati,

Siswandono Siswodihardjo

et al.

Research Journal of Pharmacy and Technology, Journal Year: 2024, Volume and Issue: unknown, P. 6063 - 6069

Published: Dec. 27, 2024

Oxidative stress occurs when the body accumulates reactive oxygen species (ROS), which can be generated through enzymatic reactions or interacts with cellular molecules. Antioxidants are frequently employed to impede, postpone, minimize oxidative within human body. These antioxidants supply electrons free radicals, thereby counterbalancing their harmful effects. Compounds containing thiourea groups have attracted attention due diverse pharmaceutical properties, including roles as antioxidants. This study aims determine antioxidant potential of N-benzoyl-N’-naphthylthiourea (BNTU) and its four derivatives. research evaluates activity BNTU derivatives using scavenging method DPPH radicals. A docking revealed interactions between binding models (human ROS1 kinase, PDB ID 3ZBF) properties target compounds. Based on results test, it was found that (IC50) for 4CFBNTU recorded at 189.6 ppm, whereas 3CFBNTU showed a measurement 294.5 ppm. Conversely, BNTU, 4TBBNTU, 4OCBNTU displayed IC50 values surpassing 400 As Antioxidant Activity Index (AAI), The AAI < 0.56. obtained consistent conclusions drawn from investigation. better than lead compound. Among them, exhibits best activity, although relatively weak.

Language: Английский

Citations

0