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• W3121035593 endingPage "129925" @default.
• W3121035593 startingPage "129925" @default.
• W3121035593 abstract "CDK4 is an enzyme often associated with various forms of cancer. Since an abnormal function of the CDK4-cyclin D1 protein complex can play a pivotal role in causing various types of cancer, CDK4 is considered an important therapeutic target. Traditionally, herbal medicines have played a vital role in the treatment of many diseases and ailments. Likewise, D. stramonium, Solanaceae, possesses the cytotoxic, anti-inflammatory, anti-viral, antibacterial, antioxidant, analgesic, antiulcer, and insecticidal properties which are a result of its phytoconstituents. Baimantuoluoamide A and baimantuoluoamide B are newly isolated Datura metel L. phytoconstituents, whose molecular interactions are still unknown. Additionally, an experimentally determined crystal structure of baimantuoluoamide A and baimantuoluoamide B bound to CDK4 has not yet been reported. Thus, this study aimed to identify the residues in the baimantuoluoamide A and baimantuoluoamide B-CDK4 binding interface. For this purpose, molecular docking, molecular dynamics (MD) simulations and the MM/GBSA method to identify the binding modes and crucial residues were employed. The results obtained in the current study will provide valuable guidelines for developing novel potent and selective CDK4 inhibitors." @default.
• W3121035593 created "2021-01-18" @default.
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• W3121035593 date "2021-04-01" @default.
• W3121035593 modified "2023-09-27" @default.
• W3121035593 title "Investigation of the newly characterized baimantuoluoamide a and baimantuoluoamide b alkaloids as potential cyclin-dependent kinase 4 (CDK4) inhibitors using molecular docking and molecular dynamics simulations" @default.
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• W3121035593 doi "https://doi.org/10.1016/j.molstruc.2021.129925" @default.
• W3121035593 hasPublicationYear "2021" @default.
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