Synthesis, density functional theory and kinetic studies of aminopyridine based α-glucosidase inhibitors
Aims: The current study aimed to develop new thiourea derivatives as potential α-glucosidase inhibitors for the management of hyperglycemia in patients of Type 2 diabetes, with a focus on identifying safer and more effective antidiabetic agents. Materials & methods: New thiourea derivatives (1-16) were synthesized through single-step chemical transformation and evaluated for in vitro α-glucosidase inhibition. Kinetic studies identified the mode of inhibition, free energy and type of interactions were analyzed through density functional theory and molecular docking. Results & conclusion: Compound 5 was identified as the most potent, noncompetitive and noncytotoxic inhibitor of α-glucosidase enzyme with a half-maximal inhibitory concentration of 24.62 ± 0.94 μM. Computational studies reinforce experimental results, demonstrating significant enzyme interactions via hydrophobic and π-π stacking forces.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2023 |
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| Erschienen: |
2023 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:15 |
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| Enthalten in: |
Future medicinal chemistry - 15(2023), 19 vom: 16. Okt., Seite 1757-1772 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Rizvi, Fazila [VerfasserIn] |
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| Links: |
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| Anmerkungen: |
Date Completed 02.11.2023 Date Revised 13.11.2023 published: Print-Electronic Citation Status MEDLINE |
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| doi: |
10.4155/fmc-2023-0123 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM363355855 |
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| 500 | |a Date Revised 13.11.2023 | ||
| 500 | |a published: Print-Electronic | ||
| 500 | |a Citation Status MEDLINE | ||
| 520 | |a Aims: The current study aimed to develop new thiourea derivatives as potential α-glucosidase inhibitors for the management of hyperglycemia in patients of Type 2 diabetes, with a focus on identifying safer and more effective antidiabetic agents. Materials & methods: New thiourea derivatives (1-16) were synthesized through single-step chemical transformation and evaluated for in vitro α-glucosidase inhibition. Kinetic studies identified the mode of inhibition, free energy and type of interactions were analyzed through density functional theory and molecular docking. Results & conclusion: Compound 5 was identified as the most potent, noncompetitive and noncytotoxic inhibitor of α-glucosidase enzyme with a half-maximal inhibitory concentration of 24.62 ± 0.94 μM. Computational studies reinforce experimental results, demonstrating significant enzyme interactions via hydrophobic and π-π stacking forces | ||
| 650 | 4 | |a Journal Article | |
| 650 | 4 | |a Research Support, Non-U.S. Gov't | |
| 650 | 4 | |a 2-amino-5-(trifluoromethyl) pyridine | |
| 650 | 4 | |a 2-aminopyridine | |
| 650 | 4 | |a cytotoxicity | |
| 650 | 4 | |a diabetes | |
| 650 | 4 | |a α-glucosidase | |
| 650 | 7 | |a Glycoside Hydrolase Inhibitors |2 NLM | |
| 650 | 7 | |a alpha-Glucosidases |2 NLM | |
| 650 | 7 | |a EC 3.2.1.20 |2 NLM | |
| 650 | 7 | |a Aminopyridines |2 NLM | |
| 650 | 7 | |a Thiourea |2 NLM | |
| 650 | 7 | |a GYV9AM2QAG |2 NLM | |
| 700 | 1 | |a Ahmed, Raheel |e verfasserin |4 aut | |
| 700 | 1 | |a Bashir, Muhammad Arslan |e verfasserin |4 aut | |
| 700 | 1 | |a Ullah, Saeed |e verfasserin |4 aut | |
| 700 | 1 | |a Zafar, Humaira |e verfasserin |4 aut | |
| 700 | 1 | |a Atia-Tul-Wahab |e verfasserin |4 aut | |
| 700 | 1 | |a Siddiqui, Hina |e verfasserin |4 aut | |
| 700 | 1 | |a Choudhary, Muhammad Iqbal |e verfasserin |4 aut | |
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