Quantitative Structure-Activity relationship, Molecular Docking and ADMET Screening of Tetrahydroquinoline Derivatives as AntiSmall Cell Lung Cancer Agents
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| Natura: | Artículo científico |
| Lingua: | en |
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Universidade Estadual Paulista Júlio de Mesquita Filho
2023
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| _version_ | 1876470829094535168 |
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| author | Ehimen Annastasia Erazua |
| author_facet | Ehimen Annastasia Erazua |
| contents | Quantitative Structure-Activity relationship, Molecular Docking and ADMET Screening of Tetrahydroquinoline Derivatives as AntiSmall Cell Lung Cancer Agents Ehimen Annastasia Erazua Abel Kolawole Oyebamiji Sunday Adewale Akintelu Pelumi Daniel Adewole Adedayo Adelakun Babatunde Benjamin Adeleke Química QSAR ADMET Lung cancer Molecular docking Tetrahydroquinoline 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 R. (0.9525), R.adj (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. 2023 artículo científico 0100-4670 https://www.redalyc.org/articulo.oa?id=42976206004 https://www.redalyc.org/journal/429/42976206004/ https://www.redalyc.org/journal/429/42976206004/html/ https://www.redalyc.org/journal/429/42976206004/42976206004.epub https://www.redalyc.org/journal/429/42976206004/movil https://doi.org/10.26850/1678-4618eqj.v48.1.2023.p55-71 en http://www.redalyc.org/revista.oa?id=429 Eclética Química application/pdf Universidade Estadual Paulista Júlio de Mesquita Filho Eclética Química (Brasil) Num.1 Vol.48 |
| format | Artículo científico |
| id | redalyc_42976206004 |
| institution | Redalyc |
| language | en |
| publishDate | 2023 |
| publisher | Universidade Estadual Paulista Júlio de Mesquita Filho |
| spellingShingle | Quantitative Structure-Activity relationship, Molecular Docking and ADMET Screening of Tetrahydroquinoline Derivatives as AntiSmall Cell Lung Cancer Agents Ehimen Annastasia Erazua Química QSAR ADMET Lung cancer Molecular docking Tetrahydroquinoline Quantitative Structure-Activity relationship, Molecular Docking and ADMET Screening of Tetrahydroquinoline Derivatives as AntiSmall Cell Lung Cancer Agents Ehimen Annastasia Erazua Abel Kolawole Oyebamiji Sunday Adewale Akintelu Pelumi Daniel Adewole Adedayo Adelakun Babatunde Benjamin Adeleke Química QSAR ADMET Lung cancer Molecular docking Tetrahydroquinoline 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 R. (0.9525), R.adj (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. 2023 artículo científico 0100-4670 https://www.redalyc.org/articulo.oa?id=42976206004 https://www.redalyc.org/journal/429/42976206004/ https://www.redalyc.org/journal/429/42976206004/html/ https://www.redalyc.org/journal/429/42976206004/42976206004.epub https://www.redalyc.org/journal/429/42976206004/movil https://doi.org/10.26850/1678-4618eqj.v48.1.2023.p55-71 en http://www.redalyc.org/revista.oa?id=429 Eclética Química application/pdf Universidade Estadual Paulista Júlio de Mesquita Filho Eclética Química (Brasil) Num.1 Vol.48 |
| title | Quantitative Structure-Activity relationship, Molecular Docking and ADMET Screening of Tetrahydroquinoline Derivatives as AntiSmall Cell Lung Cancer Agents |
| topic | Química QSAR ADMET Lung cancer Molecular docking Tetrahydroquinoline |
| url | https://www.redalyc.org/articulo.oa?id=42976206004 https://www.redalyc.org/journal/429/42976206004/ https://www.redalyc.org/journal/429/42976206004/html/ https://www.redalyc.org/journal/429/42976206004/42976206004.epub https://www.redalyc.org/journal/429/42976206004/movil https://doi.org/10.26850/1678-4618eqj.v48.1.2023.p55-71 |