虚拟筛选
药效团
对接(动物)
化学
药物发现
生物信息学
计算生物学
李宾斯基五定律
组合化学
小分子
广告
蛋白质数据库
自动停靠
铅化合物
蛋白质-配体对接
出处
期刊:Russian Journal of Bioorganic Chemistry
[Springer Nature]
日期:2021-01-01
卷期号:47 (1): 317-333
标识
DOI:10.1134/s1068162021330013
摘要
Structure-based pharmacophore mapping, drug-likeness and ADMET profiles were used as tools in our virtual screening process, in addition to molecular docking studies that were used to find novel CDK4/6 inhibitors with different heterocyclic scaffolds, having appropriate physicochemical parameters and non toxic. Aim of this work is to search for new promising CDK4/6 inhibitors, that have a great potential to be approved as clinically useful drugs in cancer therapy. Six promising hits were retrieved after applying virtual screening filters, these hits were subjected to molecular docking studies and were compared with the approved CDK4/6 inhibitor drug (palbociclib). Finally, we can conclude that they have a great potential to target CDK4/6 in a closely similar manner as palbociclib, in addition to their predicted good ADMET properties, they can be considered as novel hopeful leads for CDK4/6 inhibition and deserve further clinical investigations.
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