Computational evaluation and in vitro validation of new epidermal growth factor receptor inhibitors
S Gómez-Ganau, J Castillo, A Cervantes… - Current Topics in …, 2020 - ingentaconnect.com
Background: The Epidermal Growth Factor Receptor (EGFR) is a transmembrane protein
that acts as a receptor of extracellular protein ligands of the epidermal growth factor …
that acts as a receptor of extracellular protein ligands of the epidermal growth factor …
[HTML][HTML] Molecular Structural, Hydrogen Bonding Interactions, and Chemical Reactivity Studies of Ezetimibe-L-Proline Cocrystal Using Spectroscopic and Quantum …
Ezetimibe (EZT) being an anticholesterol drug is frequently used for the reduction of
elevated blood cholesterol levels. With the purpose of improving the physicochemical …
elevated blood cholesterol levels. With the purpose of improving the physicochemical …
[HTML][HTML] Docking small molecules to predicted off-targets of the cancer drug erlotinib leads to inhibitors of lung cancer cell proliferation with suitable in vitro …
L Li, J Li, M Khanna, I Jo, JP Baird… - ACS medicinal …, 2010 - ncbi.nlm.nih.gov
In an effort to develop a rational approach to identify anti-cancer agents with selective
polypharmacology, we mine millions of docked protein-ligand complexes involving more …
polypharmacology, we mine millions of docked protein-ligand complexes involving more …
Molecular docking, PKPD, and assessment of toxicity of few chalcone analogues as EGFR inhibitor in search of anticancer agents
In the present work, molecular docking of the chalcone analogues with receptor EGFR
carried out using erlotinib as reference drug is reported. About 15 chalcone analogues were …
carried out using erlotinib as reference drug is reported. About 15 chalcone analogues were …
Optical spectra of EGFR inhibitor AG-1478 for benchmarking DFT functionals
S Alagawani, V Vasilyev, F Wang - Electronic Structure, 2023 - iopscience.iop.org
Optical spectroscopy (UV–vis and fluorescence spectroscopy) is sensitive to the chemical
environment and conformation of fluorophores and therefore, serves as an ideal probe for …
environment and conformation of fluorophores and therefore, serves as an ideal probe for …
Investigation on the site-selective binding of bovine serum albumin by erlotinib hydrochloride
Y Liu, M Chen, Z Luo, J Lin, L Song - Journal of Biomolecular …, 2013 - Taylor & Francis
The purpose of this study was to investigate the site-selective binding of erlotinib
hydrochloride (ET), a targeted anticancer drug, to bovine serum albumin (BSA) through 1H …
hydrochloride (ET), a targeted anticancer drug, to bovine serum albumin (BSA) through 1H …
Spectroscopic (FT-IR, FT Raman) and quantum mechanical study on N-(2, 6-dimethylphenyl)-2-{4-[2-hydroxy-3-(2-methoxyphenoxy) propyl] piperazin-1-yl} acetamide
J George, JC Prasana, S Muthu, TK Kuruvilla… - Journal of Molecular …, 2018 - Elsevier
Abstract Density Functional Theory (DFT) approach has become one of the most cost
effective means to investigate upon the molecular structure and vibrational spectrum and are …
effective means to investigate upon the molecular structure and vibrational spectrum and are …
Design and Synthesis of Gefitinib Derivatives as Potential Drugs fo r Cancer Treatment: Antiproliferative Activity, Molecular Docking, and ADMET Prediction
X Ma, M Shan, Y Lu - Letters in Drug Design & Discovery, 2024 - ingentaconnect.com
Background: Non-small cell lung cancer is one of the most common cancers worldwide, and
targeted chemotherapy has become a kind of the main treatment. Gefitinib, the most widely …
targeted chemotherapy has become a kind of the main treatment. Gefitinib, the most widely …
Molecular structure and quantum descriptors of cefradine by using vibrational spectroscopy (IR and Raman), NBO, AIM, chemical reactivity and molecular docking
This study aims to investigate the structural and vibrational features of cefradine (the first-
generation cephalosporin antibiotic) based on spectroscopic experiments and theoretical …
generation cephalosporin antibiotic) based on spectroscopic experiments and theoretical …
Spectroscopic investigations, molecular interactions, and molecular docking studies on the potential inhibitor “thiophene-2-carboxylicacid”
T Karthick, V Balachandran, S Perumal - Spectrochimica Acta Part A …, 2015 - Elsevier
Thiophene derivatives have been focused in the past decades due to their remarkable
biological and pharmacological activities. In connection with that the conformational stability …
biological and pharmacological activities. In connection with that the conformational stability …