In silico identification of putative bifunctional Plk1 inhibitors by integrative virtual screening and structural dynamics approach
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- 作者：Shagufta Shafique ; Nousheen Bibi ; Sajid Rashid ; sajidrwp@yahoo.co.uk" class="auth_mail" title="E-mail the corresponding author
- 关键词：Plk1 ; Bifunctional inhibitors ; Structure based virtual screening ; Molecular dynamics simulation ; Pharmacophore
- 刊名：Journal of Theoretical Biology
- 出版年：2016
- 出版时间：7 January 2016
- 年：2016
- 卷：388
- 期：Complete
- 页码：72-84
- 全文大小：4080 K
文摘
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We used in silico integrative approach for identification of putative bifunctional Plk1 inhibitors.
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Identification of 26 novel bifunctional Plk1 inhibitors that fulfilled ADMET and Rule of Five properties.
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Integration of screening with pharmacophore feature mapping and dynamics simulation studies.