| Journal: | Ecletica quimica |
| Database: | |
| System number: | 000552362 |
| ISSN: | 0100-4670 |
| Authors: | Erazua, Ehimen Annastasia4 Oyebamiji, Abel Kolawole2 Akintelu, Sunday Adewale5 Adewole, Pelumi Daniel1 Adelakun, Adedayo3 Adeleke, Babatunde Benjamin4 |
| Institutions: | 1Elizade University, Department of Medical Laboratory Science, Ilara-Mokin, Nigeria., 2Bowen University, Department of Chemistry and Industrial Chemistry, Iwo, Nigeria., 3Southeast Iowa Regional Medical Center, Iowa, United States., 4University of Ibadan, Department of Chemistry, Ibadan, Nigeria., 5Beijing Institute of Technology, School of Chemistry and Chemical Engineering, Beijing, China., |
| Year: | 2023 |
| Volumen: | 48 |
| Number: | 1 |
| Pages: | 55-71 |
| Country: | Brasil |
| Language: | Inglés |
| English abstract | Lung carcinoma (LC) is responsible for almost one-third of all cancer fatalities worldwide. Tetrahydroquinoline is an organic molecule that is the semi-hydrogenated derivative of quinoline and could be found in several naturally occurring compounds such as flindersine, oricine etc. Some tetrahydroquinoline derivatives with pyrazole and hydrazide moieties were evaluated in silico against A549 (human lung cancer cell lines). The quantitative structural-activity relationship (QSAR) model created was statistically significant with validation metrics of R2 (0.9525), R2adj (0.9314), and CV.R (0.9719). The molecular docking analysis revealed that compound C14 demonstrated the best binding affinity towards the studied protein with binding affinity value of –10.1 kcal mol–1 (4LRM). This is in accordance with the experimental result (IC50 = 0.69). The factors observed for ADME&T correlated well with the factors observed for the referenced drug. This study indicates that compounds C1 and C9 can be further developed as anti-epidermal growth factor receptor (EGFR) compounds. Thus, our findings may open door for the design and development of library of efficient Tetrahydroquinoline-based drug-like compounds as potential anti-LC agents. |
| Keyword: | tetrahydroquinoline, lung cancer, QSAR, molecular docking, ADMET |
| Full text: | Texto completo (Ver PDF) |
