scholarly journals Identifying Potential Dual Inhibitory Candidates for Non-Small Cell Lung Cancer through Molecular Docking, 3D-QSAR Pharmacophore-based Virtual Screening, Comparative Molecular Field and Similarity Indices Analysis Modeling

2018 ◽  
Vol 24 (3) ◽  
pp. 1-17
Author(s):  
Xiao X. Zhu ◽  
Yan Li ◽  
Xuan R. Zhang ◽  
Lun Yuan ◽  
Pei H. Luo ◽  
...  
Keyword(s):  
Lung Cancer ◽  
Molecular Docking ◽  
Virtual Screening ◽  
Small Cell Lung Cancer ◽  
Cell Lung Cancer ◽  
3D Qsar ◽  
Small Cell ◽  
Molecular Field ◽  
Small Cell Lung ◽  
Similarity Indices

scholarly journals Exploration in the mechanism of fucosterol for the treatment of non-small cell lung cancer based on network pharmacology and molecular docking

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Xiaoling Li ◽  
Baixin Lin ◽  
Zhiping Lin ◽  
Yucui Ma ◽  
Qu Wang ◽  
...  
Keyword(s):  
Lung Cancer ◽  
Molecular Docking ◽  
Small Cell Lung Cancer ◽  
Signaling Pathway ◽  
Cell Lung Cancer ◽  
Small Cell ◽  
Erk Signaling ◽  
Network Pharmacology ◽  
Protein Interaction Data ◽  
Small Cell Lung

AbstractFucosterol, a sterol isolated from brown algae, has been demonstrated to have anti-cancer properties. However, the effects and underlying molecular mechanism of fucosterol on non-small cell lung cancer remain to be elucidated. In this study, the corresponding targets of fucosterol were obtained from PharmMapper, and NSCLC related targets were gathered from the GeneCards database, and the candidate targets of fucosterol-treated NSCLC were predicted. The mechanism of fucosterol against NSCLC was identified in DAVID6.8 by enrichment analysis of GO and KEGG, and protein–protein interaction data were collected from STRING database. The hub gene GRB2 was further screened out and verified by molecular docking. Moreover, the relationship of GRB2 expression and immune infiltrates were analyzed by the TIMER database. The results of network pharmacology suggest that fucosterol acts against candidate targets, such as MAPK1, EGFR, GRB2, IGF2, MAPK8, and SRC, which regulate biological processes including negative regulation of the apoptotic process, peptidyl-tyrosine phosphorylation, positive regulation of cell proliferation. The Raf/MEK/ERK signaling pathway initiated by GRB2 showed to be significant in treating NSCLC. In conclusion, our study indicates that fucosterol may suppress NSCLC progression by targeting GRB2 activated the Raf/MEK/ERK signaling pathway, which laying a theoretical foundation for further research and providing scientific support for the development of new drugs.

Network pharmacology and molecular docking reveal the mechanism of Scopoletin against non-small cell lung cancer

Life Sciences ◽  
2021 ◽  
Vol 270 ◽  
pp. 119105
Author(s):  
Chong Yuan ◽  
Meng-Heng Wang ◽  
Fei Wang ◽  
Peng-Yu Chen ◽  
Xin-Ge Ke ◽  
...  
Keyword(s):  
Lung Cancer ◽  
Molecular Docking ◽  
Small Cell Lung Cancer ◽  
Cell Lung Cancer ◽  
Small Cell ◽  
Network Pharmacology ◽  
Small Cell Lung

scholarly journals Molecular Dynamics of A Biglycan-Rosmarinic Acid Complex with Focal Adhesion Kinase for Possible Arrest of Metastasis in Non-Small Cell Lung Cancer (NSCLC): An In- Silico Study

2019 ◽  
Vol 9 (4-A) ◽  
pp. 159-166
Author(s):  
Hyacinth Highland ◽  
Monica Thakur ◽  
Pujan Pandya ◽  
Archana Mankad ◽  
Linz-Buoy George
Keyword(s):  
Lung Cancer ◽  
Molecular Dynamics ◽  
Molecular Docking ◽  
Small Cell Lung Cancer ◽  
Focal Adhesion Kinase ◽  
Focal Adhesion ◽  
Cell Lung Cancer ◽  
Rosmarinic Acid ◽  
Small Cell ◽  
Small Cell Lung

Background: Non-small cell lung cancer (NSCLC) is the major cause of mortality all over the world. Significant increase of biglycan is seen in the lung cancer cells when compared with the normal cells. It promotes tumor invasion and metastasis by activating Focal Adhesion Kinase (FAK) signaling pathway. The increased FAK activity may contribute to the metastatic potential of malignant tumors. This study was carried out to establish binding interactions of some selected phytocomponents against biglycan for the possible arrest of metastasis. Methods: Protein-ligand interaction studies were performed using 30 natural compounds from different culinary herbs having potential therapeutic role against the target protein biglycan (BGN). Molegro Virtual Docker (v 5.0) was used as docking tool to evaluate the effectiveness of selected phytocomponents based upon the interaction with the protein’s active site residues with minimal binding energy. Protein-protein docking was performed to observe the interaction of BGN and FAK using Hex (v 8.0.0). Molecular dynamics (10 ns) of BGN-RA-FAK and FAK-RA-BGN was performed in Yasara structure (v 17.8.15) which showed stability of the structure in terms of RMSD values. Results: Molecular docking analysis revealed the selectivity of Rosmarinic acid (RA) towards BGN and FAK. Molecular dynamics trajectory of BGN-RA-FAK and FAK-RA-BGN complexes showed the stability of structure in terms of Time vs Energy and Time vs RMSD values and revealed that binding of RA to BGN will block the interaction of FAK. Conclusions: Hence, investigating the binding interactions of BGN-RA-FAK complex may turn out to be helpful in arresting metastasis in NSCLC. Keywords: Non-small cell lung cancer, Biglycan, Focal adhesion kinase, Phytocomponents, Molecular Docking, Molecular Dynamics

scholarly journals Exploration in the mechanism of fucosterol  for the treatment of  non-small cell lung cancer Based on network pharmacology and molecular docking

2020 ◽  
Author(s):  
Xiaoling Li ◽  
Baixin Lin ◽  
Zhiping Lin ◽  
Qu Wang ◽  
Yushi Zheng ◽  
...  
Keyword(s):  
Lung Cancer ◽  
Molecular Docking ◽  
Small Cell Lung Cancer ◽  
Cell Lung Cancer ◽  
Molecular Mechanisms ◽  
Small Cell ◽  
New Drugs ◽  
Network Pharmacology ◽  
Protein Interaction Data ◽  
Small Cell Lung

Abstract Background: It has been demonstrated that fucosterol induces a therapeutic effect on cancer. However, the molecular mechanisms underlying the effects of fucosterol in the treatment of non-small cell lung cancer are still unclear.Methods: In this study, pharmMapper and GeneCards databases were utilized to gather the prediction of fucosterol targets and NSCLC-related targets. The mechanisms of fucosterol against NSCLC were identified in DAVID6.8 by enrichment analysis of GO and KEGG, and protein-protein interaction data was obtained from Sting Database. Molecular docking was used to predict the docking of GRB2. Moreover, the relationship of GRB2 expression and immune infiltrates was analyzed by TIMER database.Results: The results suggest that fucosterol acts against by candidate targets, such as MAPK1, EGFR, GRB2, IGF2, MAPK8 and SRC, which regulate biological processes including negative regulation of apoptotic process, peptidyl-tyrosine phosphorylation, positive regulation of cell proliferation. The Raf / MEK / ERK signaling pathway initiated by GRB2 maybe the most significant pathway for fucosterol to treat NSCLC.Conclusions: These results show that GRB2 is the key target for fucosterol in the treatment of NSCLC, which laying a theoretical foundation for further research and providing scientific support for the development of new drugs.

scholarly journals Cytotoxity and Anti- Small Cell Lung Cancer Potential of 3-Methoxy-5-Nitrosalicylaldehyde: A Analog for the Treatment of Diabetes Mellitus with Considerable Binding Affinity to α˗Amylase Enzyme

2021 ◽  
Author(s):  
Hongqing Wen ◽  
Junyan Wang ◽  
Saad H. Alotaibi
Keyword(s):  
Lung Cancer ◽  
Molecular Docking ◽  
Small Cell Lung Cancer ◽  
Binding Affinity ◽  
Cell Lines ◽  
Cell Lung Cancer ◽  
Biological Activities ◽  
Small Cell ◽  
Alpha Amylase ◽  
Small Cell Lung

IntroductionAlpha-amylase inhibitors are present in plants and are thought to be produced by plants to strengthen their defenses against predators. It contains plant components, polyphenolic compounds and glycoproteins with enzymatic inhibitory activity.Material and methodsThe molecular docking investigation was accomplished as a versatile method for the evaluation of the biological activities of 3-Methoxy-5-nitrosalicylaldehyde in the presence of alpha amylase. MTT test was used on normal (HUVEC) and small cell lung cancer (SBC-3, DMS273, and DMS114) cell lines.ResultsIn this study, inhibition result of metabolic enzyme was obtained IC50: 95.14 µM. The compound exhibited a considerable binding affinity to the enzyme with a docking score of -7.676 kcal/mol. The results of the molecular docking revealed that 3-Methoxy-5-nitrosalicylaldehyde is able to construct hydrophobic contacts with crucial residues of the catalytic domain of the enzyme. According to these findings, the compound has the potential to be an inhibitor for alpha amylase. 3-Methoxy-5-Nitrosalicylaldehyde had high cell death and anti-small cell lung cancer effects against SBC-3, DMS273, and DMS114 cell lines. Among the above cell lines, the best result of anti-small cell lung cancer properties of molecule was gained in the cell line of DMS273.ConclusionsThe results of this study indicated the excellent anti-small cell lung cancer potentials of 3-Methoxy-5-Nitrosalicylaldehyde in the in vitro condition. After confirming the above results in the clinical trial researches, this formulation may be administrated for the treatment of several types of small cell lung cancer in humans.

scholarly journals Exploration in the mechanism of fucosterol for the treatment of non-small cell lung cancer based on network pharmacology and molecular docking

2020 ◽  
Author(s):  
Xiaoling Li ◽  
Baixin Lin ◽  
Zhiping Lin ◽  
Qu Wang ◽  
Yushi Zheng ◽  
...  
Keyword(s):  
Lung Cancer ◽  
Molecular Docking ◽  
Small Cell Lung Cancer ◽  
Cell Lung Cancer ◽  
Molecular Mechanisms ◽  
Small Cell ◽  
New Drugs ◽  
Network Pharmacology ◽  
Protein Interaction Data ◽  
Small Cell Lung

Abstract Background It has been demonstrated that fucosterol induces a therapeutic effect on cancer. However, the molecular mechanisms underlying the effects of fucosterol in the treatment of non-small cell lung cancer are still unclear.Methods In this study, pharmMapper and GeneCards databases were utilized to gather the prediction of fucosterol targets and NSCLC-related targets. The mechanisms of fucosterol against NSCLC were identified in DAVID6.8 by enrichment analysis of GO and KEGG, and protein-protein interaction data was obtained from Sting Database. Molecular docking was used to predict the docking of GRB2. Moreover, the relationship of GRB2 expression and immune infiltrates was analyzed by TIMER database.Results The results suggest that fucosterol acts against by candidate targets, such as MAPK1, EGFR, GRB2, IGF2, MAPK8 and SRC, which regulate biological processes including negative regulation of apoptotic process, peptidyl-tyrosine phosphorylation, positive regulation of cell proliferation. The Raf / MEK / ERK signaling pathway initiated by GRB2 maybe the most significant pathway for fucosterol to treat NSCLC.Conclusions These results show that GRB2 is the key target for fucosterol in the treatment of NSCLC, which laying a theoretical foundation for further research and providing scientific support for the development of new drugs.

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