DOI: 10.1039/d4nj01951b ISSN: 1144-0546
In silico design of novel potential isonicotinamide-based glycogen synthase kinase-3β (GSK-3β) inhibitors: 3D-QSAR, molecular docking, molecular dynamics simulation and ADMET studies
Minfan Pei, Aiyun Qian, Li Cao, Zhenfang Wang, Yiping Lu, Chaoqun Yan, Taigang LiangStructure–activity relationships for isonicotinamide-based GSK-3β inhibitors were established. Newly designed compounds 3X and 9X were found to be potential GSK-3β inhibitors and merit further exploration.