ADMET, drug-likeness analyses of N-cyclohexylacrylamide: a first study on molecular docking and dynamic with DAPK1 and associated proteins
Abstract Death-associated protein kinase 1 (DAPK1) is a calcium/calmodulin (Ca2+/CaM)-dependent serine/threonine kinase that acts as a tumor suppressor and controls tumor growth in the early stages. However, its role in promoting tumor epithelial-mesenchymal transition (EMT) and stem cell expression...
Saved in:
| Main Authors: | , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Springer
2025-05-01
|
| Series: | Discover Applied Sciences |
| Subjects: | |
| Online Access: | https://doi.org/10.1007/s42452-025-07143-6 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1850268933297274880 |
|---|---|
| author | Nevin Çankaya Serap Yalçın Azarkan |
| author_facet | Nevin Çankaya Serap Yalçın Azarkan |
| author_sort | Nevin Çankaya |
| collection | DOAJ |
| description | Abstract Death-associated protein kinase 1 (DAPK1) is a calcium/calmodulin (Ca2+/CaM)-dependent serine/threonine kinase that acts as a tumor suppressor and controls tumor growth in the early stages. However, its role in promoting tumor epithelial-mesenchymal transition (EMT) and stem cell expression becomes particularly significant in advanced-stage cancers, such as colon and thyroid cancer. The inhibition of DAPK1 might be beneficial to treat cancer. Our research focused on creating a first-in-class, small-molecule DAPK1 inhibitor for cancer therapy. In the present study, we have used a synthesized molecule, N-cyclohexylacrylamide (NCA), to identify DAPK1 and associated protein groups. We obtained the 3D protein structures from the protein data bank. Furthermore, ADMET and drug-likeness properties of the compound were analyzed by using the rules of Lipinski, Veber, and Ghose ( http://www.swissadme.ch/ ). In addition, molecular docking analyses were performed with DAPK1 and related other proteins. In addition, molecular docking and dynamic analyses were performed with DAPK1 and related other proteins. The obtained results showed that NCA would be used in drug development for various diseases. |
| format | Article |
| id | doaj-art-2cdd51ba4a3a4c1b9da71f33dc57f773 |
| institution | OA Journals |
| issn | 3004-9261 |
| language | English |
| publishDate | 2025-05-01 |
| publisher | Springer |
| record_format | Article |
| series | Discover Applied Sciences |
| spelling | doaj-art-2cdd51ba4a3a4c1b9da71f33dc57f7732025-08-20T01:53:19ZengSpringerDiscover Applied Sciences3004-92612025-05-017611810.1007/s42452-025-07143-6ADMET, drug-likeness analyses of N-cyclohexylacrylamide: a first study on molecular docking and dynamic with DAPK1 and associated proteinsNevin Çankaya0Serap Yalçın Azarkan1Vocational School of Health Services, Usak UniversityDepartment of Medical Pharmacology, Faculty of Medicine, Kırsehir Ahi Evran UniversityAbstract Death-associated protein kinase 1 (DAPK1) is a calcium/calmodulin (Ca2+/CaM)-dependent serine/threonine kinase that acts as a tumor suppressor and controls tumor growth in the early stages. However, its role in promoting tumor epithelial-mesenchymal transition (EMT) and stem cell expression becomes particularly significant in advanced-stage cancers, such as colon and thyroid cancer. The inhibition of DAPK1 might be beneficial to treat cancer. Our research focused on creating a first-in-class, small-molecule DAPK1 inhibitor for cancer therapy. In the present study, we have used a synthesized molecule, N-cyclohexylacrylamide (NCA), to identify DAPK1 and associated protein groups. We obtained the 3D protein structures from the protein data bank. Furthermore, ADMET and drug-likeness properties of the compound were analyzed by using the rules of Lipinski, Veber, and Ghose ( http://www.swissadme.ch/ ). In addition, molecular docking analyses were performed with DAPK1 and related other proteins. In addition, molecular docking and dynamic analyses were performed with DAPK1 and related other proteins. The obtained results showed that NCA would be used in drug development for various diseases.https://doi.org/10.1007/s42452-025-07143-6N-CyclohexylacrylamideMolecular dockingDrug-likenessADMETDAPK1 |
| spellingShingle | Nevin Çankaya Serap Yalçın Azarkan ADMET, drug-likeness analyses of N-cyclohexylacrylamide: a first study on molecular docking and dynamic with DAPK1 and associated proteins Discover Applied Sciences N-Cyclohexylacrylamide Molecular docking Drug-likeness ADMET DAPK1 |
| title | ADMET, drug-likeness analyses of N-cyclohexylacrylamide: a first study on molecular docking and dynamic with DAPK1 and associated proteins |
| title_full | ADMET, drug-likeness analyses of N-cyclohexylacrylamide: a first study on molecular docking and dynamic with DAPK1 and associated proteins |
| title_fullStr | ADMET, drug-likeness analyses of N-cyclohexylacrylamide: a first study on molecular docking and dynamic with DAPK1 and associated proteins |
| title_full_unstemmed | ADMET, drug-likeness analyses of N-cyclohexylacrylamide: a first study on molecular docking and dynamic with DAPK1 and associated proteins |
| title_short | ADMET, drug-likeness analyses of N-cyclohexylacrylamide: a first study on molecular docking and dynamic with DAPK1 and associated proteins |
| title_sort | admet drug likeness analyses of n cyclohexylacrylamide a first study on molecular docking and dynamic with dapk1 and associated proteins |
| topic | N-Cyclohexylacrylamide Molecular docking Drug-likeness ADMET DAPK1 |
| url | https://doi.org/10.1007/s42452-025-07143-6 |
| work_keys_str_mv | AT nevincankaya admetdruglikenessanalysesofncyclohexylacrylamideafirststudyonmoleculardockinganddynamicwithdapk1andassociatedproteins AT serapyalcınazarkan admetdruglikenessanalysesofncyclohexylacrylamideafirststudyonmoleculardockinganddynamicwithdapk1andassociatedproteins |