Molecular docking, 2D-QSAR and ADMET studies of 4-sulfonyl-2-pyridone heterocycle as a potential glucokinase activator
Glucokinase is one of the key enzymes for the management of diabetes mellitus. Although the literature has reported numerous molecules for lowering the blood glucose level, still no single moiety has been developed for the management of diabetes mellitus. So, there is an urgent need for the developm...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2023-12-01
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| Series: | Results in Chemistry |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211715623003442 |
| _version_ | 1797398657827340288 |
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| author | Prateek Sharma Aman Thakur Anju Goyal Ajmer Singh Grewal |
| author_facet | Prateek Sharma Aman Thakur Anju Goyal Ajmer Singh Grewal |
| author_sort | Prateek Sharma |
| collection | DOAJ |
| description | Glucokinase is one of the key enzymes for the management of diabetes mellitus. Although the literature has reported numerous molecules for lowering the blood glucose level, still no single moiety has been developed for the management of diabetes mellitus. So, there is an urgent need for the development of newer glucokinase activators. To address this issue, we developed a 2D-QSAR model for the development of novel potent glucokinase activators from the 28 reported 4-sulfonyl-2-pyridone molecules. This 2D-QSAR model was further validated through molecular docking simulations and ADMET analysis was also performed on these molecules. The developed 2D-QSAR model was found to be reliable, statistically acceptable, and highly predictable. Molecular docking studies on these molecules further validated our 2D-QSAR model. |
| first_indexed | 2024-03-09T01:28:44Z |
| format | Article |
| id | doaj.art-d6cbba4e06b7427b93e70339d0dd638e |
| institution | Directory Open Access Journal |
| issn | 2211-7156 |
| language | English |
| last_indexed | 2024-03-09T01:28:44Z |
| publishDate | 2023-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Chemistry |
| spelling | doaj.art-d6cbba4e06b7427b93e70339d0dd638e2023-12-10T06:15:16ZengElsevierResults in Chemistry2211-71562023-12-016101105Molecular docking, 2D-QSAR and ADMET studies of 4-sulfonyl-2-pyridone heterocycle as a potential glucokinase activatorPrateek Sharma0Aman Thakur1Anju Goyal2Ajmer Singh Grewal3Chitkara College of Pharmacy, Chitkara University, Punjab, India; Government Pharmacy College, Nagrota Bagwan, Kangra, Himachal Pradesh, IndiaDrug Control Organization, Govt. of Rajasthan, Bharatpur, Rajasthan, IndiaChitkara College of Pharmacy, Chitkara University, Punjab, IndiaGuru Gobind Singh College of Pharmacy, Yamunanagar, Haryana, India; Corresponding author.Glucokinase is one of the key enzymes for the management of diabetes mellitus. Although the literature has reported numerous molecules for lowering the blood glucose level, still no single moiety has been developed for the management of diabetes mellitus. So, there is an urgent need for the development of newer glucokinase activators. To address this issue, we developed a 2D-QSAR model for the development of novel potent glucokinase activators from the 28 reported 4-sulfonyl-2-pyridone molecules. This 2D-QSAR model was further validated through molecular docking simulations and ADMET analysis was also performed on these molecules. The developed 2D-QSAR model was found to be reliable, statistically acceptable, and highly predictable. Molecular docking studies on these molecules further validated our 2D-QSAR model.http://www.sciencedirect.com/science/article/pii/S2211715623003442GlucokinaseGlucokinase activatorDiabetes mellitus2D-QSARMolecular docking |
| spellingShingle | Prateek Sharma Aman Thakur Anju Goyal Ajmer Singh Grewal Molecular docking, 2D-QSAR and ADMET studies of 4-sulfonyl-2-pyridone heterocycle as a potential glucokinase activator Results in Chemistry Glucokinase Glucokinase activator Diabetes mellitus 2D-QSAR Molecular docking |
| title | Molecular docking, 2D-QSAR and ADMET studies of 4-sulfonyl-2-pyridone heterocycle as a potential glucokinase activator |
| title_full | Molecular docking, 2D-QSAR and ADMET studies of 4-sulfonyl-2-pyridone heterocycle as a potential glucokinase activator |
| title_fullStr | Molecular docking, 2D-QSAR and ADMET studies of 4-sulfonyl-2-pyridone heterocycle as a potential glucokinase activator |
| title_full_unstemmed | Molecular docking, 2D-QSAR and ADMET studies of 4-sulfonyl-2-pyridone heterocycle as a potential glucokinase activator |
| title_short | Molecular docking, 2D-QSAR and ADMET studies of 4-sulfonyl-2-pyridone heterocycle as a potential glucokinase activator |
| title_sort | molecular docking 2d qsar and admet studies of 4 sulfonyl 2 pyridone heterocycle as a potential glucokinase activator |
| topic | Glucokinase Glucokinase activator Diabetes mellitus 2D-QSAR Molecular docking |
| url | http://www.sciencedirect.com/science/article/pii/S2211715623003442 |
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