In Silico Investigation of a New 4-Hydroxyquinolone Analogue as an Anaplastic Lymphoma Kinase (ALK) Inhibitor: Molecular Docking and ADMET Prediction †
Abstract
:1. Introduction
2. Materials and Methods
2.1. Synthesis
2.1.1. General Procedure for the Synthesis of Compound a
2.1.2. General Procedure for the Synthesis of Compound c
2.2. In Silico Study
2.2.1. Molecular Docking
2.2.2. ADMET Prediction
3. Results and Discussion
3.1. Synthesis
3.2. In Silico Study
3.2.1. Molecular Docking
3.2.2. ADMET Prediction
4. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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Compound | H-Bonds | Hydrophobic Interactions | Docking Score |
---|---|---|---|
c | Met1199, Glu1197. | Leu1122, Leu1256, Val1130, Phe1127, Met1199, Leu1198, Leu1196, Val1180, Ala1148. | −8.054 kcal·mol−1 |
Reference ligand | Met1199 (2), Glu1197. | Leu1122, Phe1127, Val1130, Leu1256, Cys1255, Phe1207, Pro1260, Ala1200, Met1199, Leu1198, Leu1196, Ala1148, Val1180. | −11.966 kcal·mol−1 |
Properties | Compound c |
---|---|
Molecular weight (g per mole) | 249.31 |
Rotatable bonds | 2 |
H-bond donor | 1 |
H-bond acceptor | 3 |
Violations | 0 |
Log Po/w iLOGP | 2.62 |
Log S ESOL | −2.67 |
GI | High |
BBB | Yes |
Log Kp (cm/s) | −6.50 |
Bioavailability score | 0.55 |
TPSA (Å2) | 59.30 |
DLS score | −0.28 |
Predicted LD50 (mg/kg) | 1370 |
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Bouone, Y.O.; Bouzina, A.; Aouf, N.-E. In Silico Investigation of a New 4-Hydroxyquinolone Analogue as an Anaplastic Lymphoma Kinase (ALK) Inhibitor: Molecular Docking and ADMET Prediction. Chem. Proc. 2023, 14, 83. https://doi.org/10.3390/ecsoc-27-16139
Bouone YO, Bouzina A, Aouf N-E. In Silico Investigation of a New 4-Hydroxyquinolone Analogue as an Anaplastic Lymphoma Kinase (ALK) Inhibitor: Molecular Docking and ADMET Prediction. Chemistry Proceedings. 2023; 14(1):83. https://doi.org/10.3390/ecsoc-27-16139
Chicago/Turabian StyleBouone, Yousra Ouafa, Abdeslem Bouzina, and Nour-Eddine Aouf. 2023. "In Silico Investigation of a New 4-Hydroxyquinolone Analogue as an Anaplastic Lymphoma Kinase (ALK) Inhibitor: Molecular Docking and ADMET Prediction" Chemistry Proceedings 14, no. 1: 83. https://doi.org/10.3390/ecsoc-27-16139