In silico Methods for Design of Kinase Inhibitors as Anticancer Drugs

被引：75

作者：

Gagic, Zarko ^{[1
]}

Ruzic, Dusan ^{[2
]}

Djokovic, Nemanja ^{[2
]}

Djikic, Teodora ^{[2
]}

Nikolic, Katarina ^{[2
]}

机构：

[1] Univ Banja Luka, Fac Med, Dept Pharmaceut Chem, Banja Luka, Bosnia & Herceg

[2] Univ Belgrade, Dept Pharmaceut Chem, Fac Pharm, Belgrade, Serbia

来源：

FRONTIERS IN CHEMISTRY | 2020年 / 7卷

关键词：

kinase inhibitors; rational drug design; molecular modeling; drug discovery; pharmacophore; STRUCTURE-BASED DISCOVERY; PROTEIN-LIGAND DOCKING; ATOM-BASED; 3D-QSAR; MOLECULAR-DYNAMICS; FORCE-FIELD; SCORING FUNCTION; ALLOSTERIC MODULATORS; COMPUTATIONAL METHODS; CRYSTAL-STRUCTURE; BINDING-AFFINITY;

D O I：

10.3389/fchem.2019.00873

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Rational drug design implies usage of molecular modeling techniques such as pharmacophoremodeling, molecular dynamics, virtual screening, andmolecular 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.

引用

页数：25

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