Ligand based 3D-QSAR model, pharmacophore, molecular docking and ADME to identify potential fibroblast growth factor receptor 1 inhibitors was written by Huang, Lu;Wu, Xulong;Fu, Xiaoli;Wang, Haoxiang;Tang, Biao;Xiao, Yirong;Zhou, Caixia;Zhao, Zhiqiao;Wan, Yujun;Chen, Hui;Tang, Zizhong;Yao, Huipeng;Shan, Zhi;Bu, Tongliang. And the article was included in Journal of Biomolecular Structure and Dynamics in 2022.Application of 117976-90-6 The following contents are mentioned in the article:
The FGF/FGFR system may affect tumor cells and stromal microenvironment through autocrine and paracrine stimulation, thereby significantly promoting oncogene transformation and tumor growth. Abnormal expression of FGFR1 in cells is considered to be the main cause of tumorigenesis and a potential target for the treatment of cancer. In this study, a combination of structure-based drug carriers and mol. docking-based virtual screening was used to screen new potential FGFR1 inhibitors. Forty eight known inhibitors were collected to establish 3 D-QSAR models and pharmacophore models, investigate the relationship between the activity and conformation of compounds, and verify the efficiency of pharmacophore. In Accelrys Discovery Studio 2016, the ZINC database was filtered by Lipinski鈥瞫 Rule of Five and SMART鈥瞫 filtration. Then, Hypo01 was used for virtual screening of ZINC database. Compounds with predicted activity values less than 1 渭M were molecularly docked with FGFR1 protein crystals, the docking results were observed, and the interaction between compounds and targets was studied. The absorption, distribution, metabolism and excretion (ADME) and toxicity of potential inhibitors were studied, and a compound with new structural scaffolds were obtained. It could be further studied to explore their better therapeutic effects. This study involved multiple reactions and reactants, such as Sodium 2-(((4-(3-methoxypropoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)benzo[d]imidazol-1-ide (cas: 117976-90-6Application of 117976-90-6).
Sodium 2-(((4-(3-methoxypropoxy)-3-methylpyridin-2-yl)methyl)sulfinyl)benzo[d]imidazol-1-ide (cas: 117976-90-6) belongs to imidazole derivatives. Among the different heterocyclic compounds, imidazole is better known due to its broad range of chemical and biological properties. Imidazole has become an important synthon in the development of new drugs. Many drugs contain an imidazole ring, such as certain antifungal drugs, the nitroimidazole series of antibiotics, and the sedative midazolam.Application of 117976-90-6
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem