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Computational Screening of DrugBank DataBase for Novel Cell Cycle Inhibitors

  • Satyanarayana Kotha
  • Yesu Babu AdimulamEmail author
  • R. Kiran Kumar
Chapter
Part of the SpringerBriefs in Applied Sciences and Technology book series (BRIEFSAPPLSCIENCES)

Abstract

The cell cycle is governed by a family of proteins i.e. cyclin dependent kinases (CDKs) and their inhibitors (CDKIs) through activating and inactivating events. Cdks are heteromeric serine/threonine kinases that control progression through the cell cycle in concert with their regulatory subunits, the cyclins. CDK activity was found to increase in different types of human tumors as well as progression and/or invasiveness of some cancers such as breast, leukemia, and melanoma. Computer aided drug design was implemented to find novel compounds as possible CDK inhibitors. Screening of 1400 drugs from DrugBank database was carried out using Molegro software against various CDKs derived from Protein Data Bank. From the result, the best three drugs which exhibited high binding affinity against all targets are reported. The analysis against eight proteins resulted in 14 drugs and the top three drugs obtained are Olmesartan, Verteporfin and Atorvastatin.

Keywords

CDK Cell cycle Drugbank Molegro Molecular docking 

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Copyright information

© The Author(s) 2016

Authors and Affiliations

  • Satyanarayana Kotha
    • 1
  • Yesu Babu Adimulam
    • 2
    Email author
  • R. Kiran Kumar
    • 3
  1. 1.Department of Information TechnologySir C. R. Reddy College of EngineeringEluruIndia
  2. 2.Department of CSESir C. R. Reddy College of EngineeringEluruIndia
  3. 3.Department of CSKrishna UniversityMachilipatnamIndia

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