Dataset Information

Mechanochemical Synthesis of Thiazolidinone-Triazoles Derivatives as Antidiabetic Agents: Pharmacokinetics, Molecular Docking, and In Vitro Antidiabetic Properties.

ABSTRACT: Mechanochemistry is an eco-friendly and solventless method. In the present study, the surface of a custom-made closed mortar and pestle is used as a catalyst to synthesize thiazolidinone-triazole derivatives successfully. The compounds were subjected to potential antidiabetic activity. The results showed that para-chloro-substituted derivative (9c) is most active with IC₅₀ values of 10±1.56. All three compounds 9a-9c with a maximum of 20% inhibition for ALR1 represent superior selectivity toward the targeted ALR2 to act as a lead in the search for new antidiabetic agents.

SUBMITTER: Taj MB

PROVIDER: S-EPMC10209927 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature

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Mechanochemical Synthesis of Thiazolidinone-Triazoles Derivatives as Antidiabetic Agents: Pharmacokinetics, Molecular Docking, and In Vitro Antidiabetic Properties.

Taj M B MB Raheel A A Alelwani W W Alnajeebi A M AM Alnoman R B RB Javed T T

Russian journal of general chemistry 20230525 4

Mechanochemistry is an eco-friendly and solventless method. In the present study, the surface of a custom-made closed mortar and pestle is used as a catalyst to synthesize thiazolidinone-triazole derivatives successfully. The compounds were subjected to potential antidiabetic activity. The results showed that para-chloro-substituted derivative (9c) is most active with IC50 values of 10±1.56. All three compounds 9a-9c with a maximum of 20% inhibition for ALR ...[more]

PMID: 37252637

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Project description:Computer aided toxicity and pharmacokinetic prediction studies attracted the attention of pharmaceutical industries as an alternative means to predict potential drug candidates. In the present study, in-silico pharmacokinetic properties (ADME), drug-likeness, toxicity profiles of sixteen antidiabetic flavonoids that have ideal bidentate chelating sites for metal ion coordination were examined using SwissADME, Pro Tox II, vNN and ADMETlab web tools. Density functional theory (DFT) calculations were also employed to calculate quantum chemical descriptors of the compounds. Molecular docking studies against human alpha amylase were also conducted. The results were compared with the control drugs, metformin and acarbose. The drug-likeness prediction results showed that all flavonoids, except myricetin, were found to obey Lipinski's rule of five for their drug like molecular nature. Pharmacokinetically, chrysin, wogonin, genistein, baicalein, and apigenin showed best absorption profile with human intestinal absorption (HIA) value of ≥ 30%, compared to the other flavonoids. Baicalein, butein, ellagic acid, eriodyctiol, Fisetin and quercetin were predicted to show carcinogenicity. The flavonoid derivatives considered in this study are predicted to be suitable molecules for CYP3A probes, except eriodyctiol which interacts with P-glycoprotein (p-gp). The toxicological endpoints prediction analysis showed that the median lethal dose (LD50) values range from 159-3919 mg/Kg, of which baicalein and quercetin are found to be mutagenic whereas butein is found to be the only immunotoxin. Molecular docking studies showed that the significant interaction (-7.5 to -8.3 kcal/mol) of the studied molecules in the binding pocket of the α-amylase protein relative to the control metformin with the crucial amino acids Asp 197, Glu 233, Asp 197, Glu 233, Trp 59, Tyr 62, His 101, Leu 162, Arg 195, His 299 and Leu 165. Chrysin was predicted to be a ligand with high absorption and lipophilicity with 84.6% absorption compared to metformin (78.3%). Moreover, quantum chemical, ADMET, drug-likeness and molecular docking profiles predicted that chrysin is a good bidentate ligand.

Dataset Information

Mechanochemical Synthesis of Thiazolidinone-Triazoles Derivatives as Antidiabetic Agents: Pharmacokinetics, Molecular Docking, and In Vitro Antidiabetic Properties.

Publications

Mechanochemical Synthesis of Thiazolidinone-Triazoles Derivatives as Antidiabetic Agents: Pharmacokinetics, Molecular Docking, and In Vitro Antidiabetic Properties.

Similar Datasets

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