Density functional methods study on the structures and spectral characteristics for pharmacophoric conformers, metabolites, and combined fragments of Erlotinib

YY Weng, X Sun, LX Wang, YY Liao, CJ Wang - Chemical Papers, 2022 - Springer
Erlotinib is an essential drug for the clinical treatment of non-small cell lung cancer,
pancreatic cancer, and other cancers. Erlotinib tends to be conformation A rather than the …

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 …

Vibrational fingerprint of erlotinib: FTIR, RS, and DFT studies

N Piergies, C Paluszkiewicz… - Journal of …, 2019 - Wiley Online Library
In this study, we provide the first Fourier‐transform infrared absorption spectroscopy (FTIR)
and Raman spectroscopy (RS) analysis of a vibrational fingerprint of erlotinib, a drug which …

Experimental FT-IR and UV–Vis spectroscopic studies and molecular docking analysis of anti-cancer drugs Exemestane and Pazopanib

PV Ramana, YR Krishna, KC Mouli - Journal of Molecular Structure, 2022 - Elsevier
Cancer is the world's third leading cause of mortality, after only cardiovascular disease,
parasitic infection, and infectious disease, according to the World Health Organization …

Kinetic and thermodynamic insights into interaction of erlotinib with epidermal growth factor receptor: Surface plasmon resonance and molecular docking approaches

S Mohammadzadeh-Asl, A Aghanejad, R Yekta… - International Journal of …, 2020 - Elsevier
Epidermal growth factor receptor (EGFR) plays an important role in cell proliferation at non-
small cell lung cancer (NSCLC). Therefore, targeted therapy of cancer via this kind of …

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 …

In Silico Study of Thiourea Derivatives as Potential Epidermal Growth Factor Receptor Inhibitors

N Roslan, KBA Halim, NM Bunnori… - Journal of …, 2023 - World Scientific
Over the years, the escalation of cancer cases has been linked to the resistance, less
selectivity, and toxicity of available anticancer drugs to normal cells. Therefore, continuous …

A Dft Study on the Excited States and Active Sites of Gefitinib

ZQ Chen, S Wu, QQ Liang, HX Gao, TY Tang… - Available at SSRN … - papers.ssrn.com
Based on desity functional theory (DFT), two functional and basis sets B3LYP/6-311G (d, p)
and B3PW91/6-311G (d, p) were used to optimize the structure of gefitinib. On this basis …

New multi-component solid forms of anti-cancer drug Erlotinib: Role of auxiliary interactions in determining a preferred conformation

P Sanphui, L Rajput, SP Gopi… - … Section B: Structural …, 2016 - scripts.iucr.org
Erlotinib is a BCS (biopharmaceutical classification system) class II drug used for the
treatment of non-small cell lung cancer. There is an urgent need to obtain new solid forms of …

Combined spectroscopic and quantum chemical approach to study the effect of hydrogen bonding interactions in ezetimibe

P Prajapati, J Pandey, P Tandon, K Sinha - Spectrochimica Acta Part A …, 2019 - Elsevier
Molecular structure, chemical and physical reactivity, spectroscopic behavior, intermolecular
interactions play an important role in understanding the biological nature of pharmaceutical …