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Abstract
Rational drug design implies usage of molecular modeling techniques such as pharmacophore modeling, molecular dynamics, virtual screening, and molecular docking to explain the activity of biomolecules, define molecular determinants for interaction with the drug target, and design more efficient drug candidates. Kinases play an essential role in cell function and therefore are extensively studied targets in drug design and discovery. Kinase inhibitors are clinically very important and widely used antineoplastic drugs. In this review, computational methods used in rational drug design of kinase inhibitors are discussed and compared, considering some representative case studies.
Highlights
Reviewed by: Elif Ozkirimli, Bogaziçi University, Turkey Anna Maria Almerico, University of Palermo, Italy Mahmoud A
Rational drug design implies usage of molecular modeling techniques such as pharmacophore modeling, molecular dynamics, virtual screening, and molecular docking to explain the activity of biomolecules, define molecular determinants for interaction with the drug target, and design more efficient drug candidates
It is estimated that 50% of all proteins are constantly undergoing reversible phosphorylation and dephosphorylation, which emphasizes the role of protein kinases in almost all aspects of cell function, including proliferation, cell growth, apoptosis, and signal transduction (Graves and Krebs, 1999; Manning et al, 2002)
Summary
Zarko Gagic 1, Dusan Ruzic 2, Nemanja Djokovic 2, Teodora Djikic 2 and Katarina Nikolic 2*. Reviewed by: Elif Ozkirimli, Bogaziçi University, Turkey Anna Maria Almerico, University of Palermo, Italy Mahmoud A. Al-Sha’er, Zarqa Private University, Jordan Chandrabose Selvaraj, Central European Institute of Technology, Brno University of Technology, Czechia. Rational drug design implies usage of molecular modeling techniques such as pharmacophore modeling, molecular dynamics, virtual screening, and molecular docking to explain the activity of biomolecules, define molecular determinants for interaction with the drug target, and design more efficient drug candidates. Kinases play an essential role in cell function and are extensively studied targets in drug design and discovery. Kinase inhibitors are clinically very important and widely used antineoplastic drugs. Computational methods used in rational drug design of kinase inhibitors are discussed and compared, considering some representative case studies
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