Article ; Online: Computer-Aided Strategy on 5-(Substituted benzylidene) Thiazolidine-2,4-Diones to Develop New and Potent PTP1B Inhibitors: QSAR Modeling, Molecular Docking, Molecular Dynamics, PASS Predictions, and DFT Investigations.
Molecules (Basel, Switzerland)
2024 Volume 29, Issue 4
Abstract: A set of 5-(substituted benzylidene) thiazolidine-2,4-dione derivatives was explored to study the main structural requirement for the design of protein tyrosine phosphatase 1B (PTP1B) inhibitors. Utilizing multiple linear regression (MLR) analysis, we ... ...
| Abstract | A set of 5-(substituted benzylidene) thiazolidine-2,4-dione derivatives was explored to study the main structural requirement for the design of protein tyrosine phosphatase 1B (PTP1B) inhibitors. Utilizing multiple linear regression (MLR) analysis, we constructed a robust quantitative structure-activity relationship (QSAR) model to predict inhibitory activity, resulting in a noteworthy correlation coefficient (R |
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| MeSH term(s) | Humans ; Molecular Docking Simulation ; Quantitative Structure-Activity Relationship ; Thiazolidines/pharmacology ; Thiazolidines/chemistry ; Reproducibility of Results ; Molecular Dynamics Simulation ; Enzyme Inhibitors/chemistry ; Diabetes Mellitus/drug therapy |
| Chemical Substances | Thiazolidines ; Enzyme Inhibitors |
| Language | English |
| Publishing date | 2024-02-10 |
| Publishing country | Switzerland |
| Document type | Journal Article |
| ZDB-ID | 1413402-0 |
| ISSN | 1420-3049 ; 1431-5165 ; 1420-3049 |
| ISSN (online) | 1420-3049 |
| ISSN | 1431-5165 ; 1420-3049 |
| DOI | 10.3390/molecules29040822 |
| Database | MEDical Literature Analysis and Retrieval System OnLINE |
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