Identification of natural flavonoids as novel EGFR inhibitors using DFT, molecular docking, and molecular dynamics
N Sepay, R Mondal, MK Al-Muhanna… - New Journal of …, 2022 - pubs.rsc.org
… We use molecular docking, quantum mechanical descriptors to find natural flavonoids as …
work, molecular docking was utilized to screen all the selected natural flavonoids for the EGFR. …
work, molecular docking was utilized to screen all the selected natural flavonoids for the EGFR. …
Molecular docking, MM/GBSA and 3D-QSAR studies on EGFR inhibitors
R Bathini, SK Sivan, S Fatima, V Manga - Journal of Chemical sciences, 2016 - Springer
… , molecular modeling tools like docking, MM/GBSA and 3D-QSAR studies are helpful. In the
present study, molecular docking (SP … the binding mode of inhibitors with EGFR. CoMFA and …
present study, molecular docking (SP … the binding mode of inhibitors with EGFR. CoMFA and …
Rational design of novel potential EGFR inhibitors by 3D-QSAR, molecular docking, molecular dynamics simulation, and pharmacokinetics studies
… charges to the EGFR receptor and removing water molecules [28], … , flexible molecular docking
was applied in the docking process. … The docking findings were then analyzed in depth to …
was applied in the docking process. … The docking findings were then analyzed in depth to …
Docking and molecular dynamics study on the inhibitory activity of novel inhibitors on epidermal growth factor receptor (EGFR)
… In this study, we used automated molecular docking to study the binding mechanisms for
a series of diaminothiazolo-pyrimidine based EGFR inhibitors. The approach used in the …
a series of diaminothiazolo-pyrimidine based EGFR inhibitors. The approach used in the …
Novel quinazoline-based EGFR kinase inhibitors: A review focussing on SAR and molecular docking studies (2015-2019)
… Molecular docking analysis was carried out to explore the binding interactions between …
EGFR seen in molecular docking studies confirmed the potent inhibitory activity of “3” for EGFR (…
EGFR seen in molecular docking studies confirmed the potent inhibitory activity of “3” for EGFR (…
Synthesis, molecular docking and antitumor activity of novel pyrrolizines with potential as EGFR-TK inhibitors
A Belal - Bioorganic Chemistry, 2015 - Elsevier
… , molecular docking studies for all the synthesized compounds 4–8c into ATP binding site of
EGFR-… agents and explore their binding mode to EGFR-TKs. The synthesized compounds …
EGFR-… agents and explore their binding mode to EGFR-TKs. The synthesized compounds …
Novel sulfonyl thiazolyl-hydrazone derivatives as EGFR inhibitors: Design, synthesis, biological evaluation and molecular docking studies
TA Farghaly, EMH Abbas, AM Al-Soliemy, R Sabour… - Bioorganic …, 2022 - Elsevier
… Molecular docking study In this study, we performed molecular docking of the most active
compounds 3, 4, 8a,b, 10a, 14b which were tested in vitro for their tyrosine kinase inhibition …
compounds 3, 4, 8a,b, 10a, 14b which were tested in vitro for their tyrosine kinase inhibition …
Synthesis and biological evaluation of 2-styrylquinolines as antitumour agents and EGFR kinase inhibitors: molecular docking study
MAA El-Sayed, WM El-Husseiny… - … of enzyme inhibition …, 2018 - Taylor & Francis
… Molecular docking was performed to study the mode of interaction of compounds 3a and 4b
with EGFR … Moreover, a molecular docking method was used to study the putative binding …
with EGFR … Moreover, a molecular docking method was used to study the putative binding …
Discovery of a novel series of substituted quinolines acting as anticancer agents and selective EGFR blocker: Molecular docking study
… Many of the existing EGFR inhibiting anticancer agents are particularly toxic and non-specific,
and cancer therapy is often associated with multiple side effects, including bone marrow …
and cancer therapy is often associated with multiple side effects, including bone marrow …
Novel benzothiazole-based dual VEGFR-2/EGFR inhibitors targeting breast and liver cancers: Synthesis, cytotoxic activity, QSAR and molecular docking studies
EA Abd El-Meguid, AM Naglah, GO Moustafa… - Bioorganic & Medicinal …, 2022 - Elsevier
… govern the kinase inhibition potency in this series. Furthermore, the molecular docking study
in … benzothiazole derivatives adopted the common binding pattern of type II PK inhibitors. …
in … benzothiazole derivatives adopted the common binding pattern of type II PK inhibitors. …
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