Design, synthesis, docking, molecular dynamics and bioevaluation studies on novel N-methylpicolinamide and thienopyrimidine derivatives with inhibiting NF-&#954;B and TAK1 activities: Cheminformatics tools RDKit applied in drug design.

Wang, Linxiao; Zhang, Qian; Wang, Zhe; Zhu, Wufu; Tan, Ninghua

Design, synthesis, docking, molecular dynamics and bioevaluation studies on novel N-methylpicolinamide and thienopyrimidine derivatives with inhibiting NF-κB and TAK1 activities: Cheminformatics tools RDKit applied in drug design.

Wang, Linxiao; Zhang, Qian; Wang, Zhe; Zhu, Wufu; Tan, Ninghua.

Affiliation

Wang L; State Key Laboratory of Natural Medicines, Department of TCMs Pharmaceuticals, School of Traditional Chinese Pharmacy, China Pharmaceutical University, Nanjing, 211198, China.
Zhang Q; Jiangxi Provincial Key Laboratory of Drug Design and Evaluation, School of Pharmacy, Jiangxi Science &Technology Normal University, Nanchang, 330013, China.
Wang Z; State Key Laboratory of Natural Medicines, Department of TCMs Pharmaceuticals, School of Traditional Chinese Pharmacy, China Pharmaceutical University, Nanjing, 211198, China.
Zhu W; Jiangxi Provincial Key Laboratory of Drug Design and Evaluation, School of Pharmacy, Jiangxi Science &Technology Normal University, Nanchang, 330013, China. Electronic address: zhuwufu.1122@163.com.
Tan N; State Key Laboratory of Natural Medicines, Department of TCMs Pharmaceuticals, School of Traditional Chinese Pharmacy, China Pharmaceutical University, Nanjing, 211198, China. Electronic address: nhtan@cpu.edu.cn.

Eur J Med Chem ; 223: 113576, 2021 Nov 05.

Article in En | MEDLINE | ID: mdl-34153577

Subject(s)

Antineoplastic Agents/pharmacology; MAP Kinase Kinase Kinases/antagonists & inhibitors; NF-kappa B/antagonists & inhibitors; Picolinic Acids/pharmacology; Pyrimidines/pharmacology; Thiophenes/pharmacology; Antineoplastic Agents/chemical synthesis; Antineoplastic Agents/metabolism; Apoptosis/drug effects; Cell Line, Tumor; Cell Proliferation/drug effects; Drug Design; G2 Phase Cell Cycle Checkpoints/drug effects; Humans; MAP Kinase Kinase Kinases/metabolism; Molecular Docking Simulation; Molecular Dynamics Simulation; NF-kappa B/metabolism; Picolinic Acids/chemical synthesis; Picolinic Acids/metabolism; Protein Binding; Protein Kinase Inhibitors/chemical synthesis; Protein Kinase Inhibitors/metabolism; Protein Kinase Inhibitors/pharmacology; Pyrimidines/chemical synthesis; Pyrimidines/metabolism; Thiophenes/chemical synthesis; Thiophenes/metabolism

Key words

Cheminformatics; Molecular dynamics; N-methylpicolinamide; NF-κB; TAK1; Thienopyrimidine

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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Picolinic Acids / Pyrimidines / Thiophenes / NF-kappa B / MAP Kinase Kinase Kinases / Antineoplastic Agents Type of study: Prognostic_studies Limits: Humans Language: En Journal: Eur J Med Chem Year: 2021 Document type: Article

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