Molecular Dynamics, Density Functional, ADMET Predictions, Virtual Screening, and Molecular Interaction Field Studies for Identification and Evaluation of Novel Potential CDK2 Inhibitors In Cancer The

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• 作者：Vinicius Barreto da Silva ; Daniel Fá ; bio Kawano ; Adriane da Silveira Gomes ; Ivone Carvalho ; Carlton Anthony Taft ; Carlos Henrique Tomich de Paula da Silva
• 刊名：Journal of Physical Chemistry A
• 出版年：2008
• 出版时间：September 25, 2008
• 年：2008
• 卷：112
• 期：38
• 页码：8902-8910
• 全文大小：534K
• 年卷期：v.112,no.38(September 25, 2008)
• ISSN：1520-5215

文摘

In this work, we have used molecular dynamics, density functional theory, virtual screening, ADMET predictions, and molecular interaction field studies to design and propose eight novel potential inhibitors of CDK2. The eight molecules proposed showed interesting structural characteristics that are required for inhibiting the CDK2 activity and show potential as drug candidates for the treatment of cancer. The parameters related to the Rule of Five were calculated, and only one of the molecules violated more than one parameter. One of the proposals and one of the drug-like compounds selected by virtual screening indicated to be promising candidates for CDK2-based cancer therapy.