Item Infomation
Title: | A theoretical insight in interactions of some chemical compounds as mTOR inhibitors |
Authors: | Arthur, David Ebuka |
Participants: | Akoji, Jibrin Noah Sahnoun, Riadh Okafor, Greatman C. Abdullahi, Karimatu Lami Abdullahi, Samira A. Mgbemena, Charles |
Issue Date: | 2021 |
Series/Report no.: | Bulletin of the National Research Centre, Volume 45 (2021), Article number: 67 |
Abstract: | The result shows that PF-04691502 ligand best inhibited mTOR while occupying the Adenosine triphosphate (ATP)-binding site on the receptor. PF-04691502 had the best binding affinity with a reported value of − 39.261 kcal/mol, and a hydrogen bond energy contribution of − 8.326 kcal/mol. Polamid529 is also found to have a good binding affinity of − 36.75 kcal/mol with the receptor, but was less significant than that calculated for the reference or standard inhibitor (X6K) used (− 37.862 kcal/mol). Further analysis revealed that Palomid529 formed a more stable complex with the receptor than torin2 and X6K due to the significant hydrogen bond contributions it adds to its overall binding score. |
URI: | http://tailieuso.tlu.edu.vn/handle/DHTL/12408 |
Source: | https://link.springer.com/article/10.1186/s42269-021-00525-x |
ISSN: | 2522-8307 |
Appears in Collections: | Tài liệu mở |
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