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.
Keywords:
drug discovery / kinase inhibitors / molecular modeling / pharmacophore / rational drug design
TY - JOUR
AU - Gagić, Žarko
AU - Ružić, Dušan
AU - Đoković, Nemanja
AU - Đikić, Teodora
AU - Nikolić, Katarina
PY - 2020
UR - https://farfar.pharmacy.bg.ac.rs/handle/123456789/3502
AB - 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.
PB - Frontiers Media S.A.
T2 - Frontiers in Chemistry
T1 - In silico Methods for Design of Kinase Inhibitors as Anticancer Drugs
VL - 7
DO - 10.3389/fchem.2019.00873
ER -
@article{
author = "Gagić, Žarko and Ružić, Dušan and Đoković, Nemanja and Đikić, Teodora and Nikolić, Katarina",
year = "2020",
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.",
publisher = "Frontiers Media S.A.",
journal = "Frontiers in Chemistry",
title = "In silico Methods for Design of Kinase Inhibitors as Anticancer Drugs",
volume = "7",
doi = "10.3389/fchem.2019.00873"
}
Gagić, Ž., Ružić, D., Đoković, N., Đikić, T.,& Nikolić, K.. (2020). In silico Methods for Design of Kinase Inhibitors as Anticancer Drugs. in Frontiers in Chemistry
Frontiers Media S.A.., 7.
https://doi.org/10.3389/fchem.2019.00873
Gagić Ž, Ružić D, Đoković N, Đikić T, Nikolić K. In silico Methods for Design of Kinase Inhibitors as Anticancer Drugs. in Frontiers in Chemistry. 2020;7.
doi:10.3389/fchem.2019.00873 .
Gagić, Žarko, Ružić, Dušan, Đoković, Nemanja, Đikić, Teodora, Nikolić, Katarina, "In silico Methods for Design of Kinase Inhibitors as Anticancer Drugs" in Frontiers in Chemistry, 7 (2020),
https://doi.org/10.3389/fchem.2019.00873 . .
