In silico Methods for Design of Kinase Inhibitors as Anticancer Drugs

Z Gagic, D Ruzic, N Djokovic, T Djikic… - Frontiers in …, 2020 - frontiersin.org
Rational drug design implies usage of molecular modeling techniques such as
pharmacophore modeling, molecular dynamics, virtual screening, and molecular docking to …

Pyrrole‐based EGFR inhibitors for the treatment of NCSLC: Binding modes and SARs investigations

J He, L Luo, S Xu, F Yang, W Zhu - Chemical Biology & Drug …, 2023 - Wiley Online Library
The treatment of advanced non‐small cell lung cancer (NSCLC) has made substantial
progress due to the rapid development of small molecule targeted therapy, with dramatically …

Inhibition of oncogenic kinases: an in vitro validated computational approach identified potential multi-target anticancer compounds

N Ikram, MU Mirza, M Vanmeert, M Froeyen… - Biomolecules, 2019 - mdpi.com
Tumorigenesis in humans is a multistep progression that imitates genetic changes leading
to cell transformation and malignancy. Oncogenic kinases play a central role in cancer …

[HTML][HTML] Identification of a selective G1-phase benzimidazolone inhibitor by a senescence-targeted virtual screen using artificial neural networks

AE Bilsland, A Pugliese, Y Liu, J Revie, S Burns… - Neoplasia, 2015 - Elsevier
Cellular senescence is a barrier to tumorigenesis in normal cells, and tumor cells undergo
senescence responses to genotoxic stimuli, which is a potential target phenotype for cancer …

Pharmacophore modeling, 3D-QSAR, and MD simulation-based overture for the discovery of new potential HDAC1 inhibitors

G Lanka, S Banerjee, S Regula… - Journal of …, 2024 - Taylor & Francis
Histone deacetylases (HDACs) are important epigenetic regulators that modulate the activity
of histone and non-histone proteins leading to various cancers. Histone deacetylase 1 …

Ligand-based pharmacophore screening strategy: A pragmatic approach for targeting HER proteins

N James, K Ramanathan - Applied biochemistry and biotechnology, 2018 - Springer
Targeting ErbB family of receptors is an important therapeutic option, because of its
essential role in the broad spectrum of human cancers, including non-small cell lung cancer …

Discovery of camptothecin based topoisomerase I inhibitors: Identification using an atom based 3D-QSAR, pharmacophore modeling, virtual screening and molecular …

S Dev, SR Dhaneshwar… - Combinatorial chemistry & …, 2016 - ingentaconnect.com
Background: Camptothecin is a quinoline alkaloid, isolated from the Chinese tree
Camptotheca acuminate which exhibits its cytotoxic activity by the inhibition of nuclear …

Structure-based pharmacophore design and virtual screening for novel potential inhibitors of epidermal growth factor receptor as an approach to breast cancer …

S Mahernia, M Hassanzadeh, N Sharifi, B Mehravi… - Molecular …, 2018 - Springer
Cancer cells are described with features of uncontrolled growth, invasion and metastasis.
The epidermal growth factor receptor subfamily of tyrosine kinases (EGFR-TK) plays a …

[PDF][PDF] Identification of potential novel EGFR inhibitors using a combination of pharmacophore and docking methods

A Joshi, M Gadhwal, UJ Joshi - International Journal of Pharmacy …, 2015 - academia.edu
Objective: Identifying new inhibitors of Epidermal Growth Factor Receptor (EGFR) by virtual
screening using a pharmacophore model followed by docking. Methods: A pharmacophore …

A pragmatic pharmacophore informatics strategy to discover new potent inhibitors against pim-3

S Reddy Peddi, R Kundenapally, S Kanth Sivan… - Structural Chemistry, 2022 - Springer
Pim-3 (proviral integration site moloney murine leukemia virus-3) is an oncogene which
encodes proteins belonging to serine/threonine kinase family and PIM subfamily. It is …