Antioxidant activity of erlotinib and gefitinib: theoretical and experimental insights
SH K. P, TD Babu, P C. M, G Joshy… - Free Radical …, 2022 - Taylor & Francis
Erlotinib and gefitinib are quinazoline derivatives with antineoplastic properties. Usually,
intake of antineoplastic agents results in much a greater degree of oxidative stress, ie the …
intake of antineoplastic agents results in much a greater degree of oxidative stress, ie the …
Theoretical insights into the radical scavenging activity of glipizide: DFT and molecular docking studies
SH K. P, AR K. A, Z Medammal, MS Thayyil… - Free Radical …, 2022 - Taylor & Francis
Glipizide is an N-sulfonylurea compound used in the treatment of hyperglycemia in patients
with type 2 diabetes mellitus. In the present study, DFT-based computational methods and …
with type 2 diabetes mellitus. In the present study, DFT-based computational methods and …
Density functional theory (DFT) study of edaravone derivatives as antioxidants
RS Borges, AN Queiroz, APS Mendes… - International Journal of …, 2012 - mdpi.com
Quantum chemical calculations at the B3LYP/6–31G* level of theory were employed for the
structure-activity relationship and prediction of the antioxidant activity of edaravone and …
structure-activity relationship and prediction of the antioxidant activity of edaravone and …
Synthesis, Docking Studies, in silico ADMET Predictions, DFT Calculations, and photophysical properties of thiazole-anthracene hybrids as potent EGFR Inhibitors
R Palabindela, R Bodapati, P Myadaravenia… - Journal of Molecular …, 2024 - Elsevier
The thiazole ring closure of thiosemicarbazones with α-bromo-4-substituted acetophenones
was carried out to generate aminothiazole analogues (A1–A16). Experimental methods …
was carried out to generate aminothiazole analogues (A1–A16). Experimental methods …
Theoretical study of crystalline network and optoelectronic properties of erlotinib hydrochloride molecule: non-covalent interactions consideration
HAR Aliabad, M Chahkandi - Chemical Papers, 2019 - Springer
In this work, for the first time, we have investigated the structural and optoelectronic
properties of Erlotinib hydrochloride (C 22 H 24 N 3 O 4+· Cl−)(1) anticancer drug using DFT …
properties of Erlotinib hydrochloride (C 22 H 24 N 3 O 4+· Cl−)(1) anticancer drug using DFT …
Theoretical simulations on the antioxidant mechanism of naturally occurring flavonoid: a DFT approach
R Praveena, K Sadasivam - AIP Conference Proceedings, 2016 - pubs.aip.org
Synthetic antioxidants such as butylated hydroxyanisole (BHA) and butylated
hydroxytoluene (BHT) are found to be toxic, hence non-carcinogenic naturally occurring …
hydroxytoluene (BHT) are found to be toxic, hence non-carcinogenic naturally occurring …
An in silico study of the antioxidant ability for two caffeine analogs using molecular docking and quantum chemical methods
JS Costa, RS Ramos, KSL Costa, DSB Brasil… - Molecules, 2018 - mdpi.com
The antioxidant activity of molecules constitutes an important factor for the regulation of
redox homeostasis and reduction of the oxidative stress. Cells affected by oxidative stress …
redox homeostasis and reduction of the oxidative stress. Cells affected by oxidative stress …
Effect of glucose on anti-oxidant activity of Morin and Imatinib mesylate estimated through spectrophotometric and physicochemical analysis
RK Ameta - Journal of Molecular Liquids, 2023 - Elsevier
Reactive oxygen species (ROS) are the most abundant intracellular oxidants produced by
various metabolic processes, and promote tumor metathesis. Herein, we report the …
various metabolic processes, and promote tumor metathesis. Herein, we report the …
Virtual screening and molecular docking analysis of degradation products of curcumin as inhibitors of egfr
S Gopal - Journal of Computational Biophysics and Chemistry, 2022 - World Scientific
Epidermal growth factor receptor (EGFR), a member of ErbB family of receptor tyrosine
kinases, is reportedly overexpressed in various types of human malignancies. Curcumin, a …
kinases, is reportedly overexpressed in various types of human malignancies. Curcumin, a …
A DFT study on OH radical scavenging activities of eriodictyol, Isosakuranetin and pinocembrin
Ş Erdoğan, D Özbakır Işın - Journal of Biomolecular Structure and …, 2022 - Taylor & Francis
Flavonoids are natural compounds with antioxidant properties that have positive effects on
human health, which reduce toxic effects of reactive oxygen species (ROS) and partially …
human health, which reduce toxic effects of reactive oxygen species (ROS) and partially …