Identification of 1, 2, 4-oxadiazoles-based novel EGFR inhibitors: Molecular dynamics simulation-guided identification and in vitro ADME studies
V Unadkat, S Rohit, P Parikh, K Patel… - OncoTargets and …, 2022 - Taylor & Francis
Background In this work, we have identified heterocyclic derivatives with 1, 2, 4 oxadiazole
scaffold mimicking the functions of tyrosine kinase inhibitors. Fourteen molecules that …
scaffold mimicking the functions of tyrosine kinase inhibitors. Fourteen molecules that …
Synthesis, crystal structure, DFT, Hirshfeld surface analysis, energy frameworks and in-Silico drug-targeting PFKFB3 kinase of novel triazolequinoxalin derivative (TZQ …
N Abad, FH Al-Ostoot, S Ashraf, K Chkirate… - Heliyon, 2023 - cell.com
Overall, drug design is a dynamic and evolving field, with researchers constantly working to
improve their understanding of molecular interactions, develop new computational methods …
improve their understanding of molecular interactions, develop new computational methods …
Azole-methyl-3-(4-phenoxyphenyl) quinazolin-4 (3H) ones, novel quinazoline-azole hybrid scaffolds, as new potent anticancer agents: Design, synthesis, biological …
Herein we describe design and synthesis of new series of small quinazoline molecule
connected to the azole moieties. Molecular docking screening were conducted on 102 …
connected to the azole moieties. Molecular docking screening were conducted on 102 …
Structure-based virtual screening, molecular docking, molecular dynamics simulation, and metabolic reactivity studies of quinazoline derivatives for their anti-EGFR …
Background: Epidermal growth factor receptor (EGFR/HER-1) and its role in tumor
development and progression through the mechanism of tumor angiogenesis is prevalent in …
development and progression through the mechanism of tumor angiogenesis is prevalent in …
Cytotoxicity, molecular modeling, cell cycle arrest, and apoptotic induction induced by novel tetrahydro-[1, 2, 4] triazolo [3, 4-a] isoquinoline chalcones
MF Mohamed, HM Hassaneen… - European Journal of …, 2018 - Elsevier
Abstract Novel tetrahydro-[1, 2, 4] triazolo [3, 4-a] isoquinolin-3-yl)-3-arylprop-2-en-1-one
derivatives were synthesized and their structures were confirmed by different spectral tools …
derivatives were synthesized and their structures were confirmed by different spectral tools …
2-substituted 4-aminoquinazoline derivatives as potential dual inhibitors of EGFR and HER2: an in silico and in vitro study
Abstract Epidermal Growth Factor Receptor (EGFR), and Human EGFR-related Receptor 2
(HER2) are validated targets for anticancer drugs which provide synergistic effects when …
(HER2) are validated targets for anticancer drugs which provide synergistic effects when …
Rationale design and synthesis of new apoptotic thiadiazole derivatives targeting VEGFR-2: computational and in vitro studies
WE Elgammal, H Elkady, HA Mahdy, DZ Husein… - RSC …, 2023 - pubs.rsc.org
This work presents the synthesis and in vitro, and in silico analyses of new thiadiazole
derivatives that are designed to mimic the pharmacophoric characteristics of vascular …
derivatives that are designed to mimic the pharmacophoric characteristics of vascular …
Novel Pyrazoloquinolin-2-ones: Design, synthesis, docking studies, and biological evaluation as antiproliferative EGFR-TK inhibitors
Two new series of diethyl 2-[2-(substituted-2-oxo-1, 2-dihydroquinolin-4-yl) hydrazono]-
succinates 6a-g and 1-(2-oxo-1, 2-dihydroquinolin-4-yl)-1H-pyrazoles 7a-f have been …
succinates 6a-g and 1-(2-oxo-1, 2-dihydroquinolin-4-yl)-1H-pyrazoles 7a-f have been …
Synthesis, X-ray Single-Crystal Analysis, and Anticancer Activity Evaluation of New Alkylsulfanyl-Pyridazino [4, 5-b] indole Compounds as Multitarget Inhibitors of …
EE Salama, IO Althobaiti, M Haukka, ATA Boraei - Crystals, 2022 - mdpi.com
The alkylation of 3, 5-dihydro-4H-pyridazino [4, 5-b] indole-4-thione with benzyl bromide,
ethyl chloroacetate, and allyl bromide in the presence of potassium carbonate (K2CO3) …
ethyl chloroacetate, and allyl bromide in the presence of potassium carbonate (K2CO3) …
The Assessment of Anticancer and VEGFR-2 Inhibitory Activities of a New 1H-Indole Derivative: In Silico and In Vitro Approaches
Corresponding to the reported features of anti-VEGFR-2-approved compounds, a new 1 H-
indole derivative (compound 7) was designed. The inhibitory potential of the designed …
indole derivative (compound 7) was designed. The inhibitory potential of the designed …