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In silico Methods for Design of Kinase Inhibitors as Anticancer Drugs
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...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
Frontiers Media S.A.
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6960140/ https://www.ncbi.nlm.nih.gov/pubmed/31970149 http://dx.doi.org/10.3389/fchem.2019.00873 |
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author | Gagic, Zarko Ruzic, Dusan Djokovic, Nemanja Djikic, Teodora Nikolic, Katarina |
author_facet | Gagic, Zarko Ruzic, Dusan Djokovic, Nemanja Djikic, Teodora Nikolic, Katarina |
author_sort | Gagic, Zarko |
collection | PubMed |
description | 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. |
format | Online Article Text |
id | pubmed-6960140 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | Frontiers Media S.A. |
record_format | MEDLINE/PubMed |
spelling | pubmed-69601402020-01-22 In silico Methods for Design of Kinase Inhibitors as Anticancer Drugs Gagic, Zarko Ruzic, Dusan Djokovic, Nemanja Djikic, Teodora Nikolic, Katarina Front Chem Chemistry 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. Frontiers Media S.A. 2020-01-08 /pmc/articles/PMC6960140/ /pubmed/31970149 http://dx.doi.org/10.3389/fchem.2019.00873 Text en Copyright © 2020 Gagic, Ruzic, Djokovic, Djikic and Nikolic. http://creativecommons.org/licenses/by/4.0/ This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms. |
spellingShingle | Chemistry Gagic, Zarko Ruzic, Dusan Djokovic, Nemanja Djikic, Teodora Nikolic, Katarina In silico Methods for Design of Kinase Inhibitors as Anticancer Drugs |
title | In silico Methods for Design of Kinase Inhibitors as Anticancer Drugs |
title_full | In silico Methods for Design of Kinase Inhibitors as Anticancer Drugs |
title_fullStr | In silico Methods for Design of Kinase Inhibitors as Anticancer Drugs |
title_full_unstemmed | In silico Methods for Design of Kinase Inhibitors as Anticancer Drugs |
title_short | In silico Methods for Design of Kinase Inhibitors as Anticancer Drugs |
title_sort | in silico methods for design of kinase inhibitors as anticancer drugs |
topic | Chemistry |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6960140/ https://www.ncbi.nlm.nih.gov/pubmed/31970149 http://dx.doi.org/10.3389/fchem.2019.00873 |
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