Computational and experimental approach to develop novel Biginelli dihydropyrimidines as EGFR inhibitors against breast cancer DOI
Ruby Mariam Raju,

Jeffin Joy A,

B. R. Prashantha Kumar

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1328, P. 141226 - 141226

Published: Dec. 26, 2024

Language: Английский

Upstream-binding protein-1 promotes breast tumorigenesis by inducing NRG2-mediated metastasis, plasticity, and macrophage polarization DOI

Apurva Jaiswal,

Manorma Negi, Eun Ha Choi

et al.

International Journal of Biological Macromolecules, Journal Year: 2025, Volume and Issue: unknown, P. 141915 - 141915

Published: March 1, 2025

Language: Английский

Citations

0
Investigating the Anticancer Activity of Novel 1,2,4-Oxadiazole-Linked 1,2,3-Triazole Moieties via EGFR/pI3K/mTOR Cascade Down-Regulation DOI
Mohammed Salah Ayoup,

Mariam Ghanem,

Hamida Abdel‐Hamid

et al.

Polycyclic aromatic compounds, Journal Year: 2025, Volume and Issue: unknown, P. 1 - 20

Published: March 17, 2025

Language: Английский

Citations

0
Family Malvaceae: a potential source of secondary metabolites with chemopreventive and anticancer activities supported with in silico pharmacokinetic and pharmacodynamic profiles DOI Creative Commons

Salma Sameh,

Ahmed M. Elissawy, Eman Al‐Sayed

et al.

Frontiers in Pharmacology, Journal Year: 2024, Volume and Issue: 15

Published: Oct. 16, 2024

Introduction Cancer is the second most widespread cause of mortality following cardiovascular disorders, and it imposes a heavy global burden. Nowadays, herbal nutraceutical products with plethora bioactive metabolites represent foundation stone for development promising chemopreventive anticancer agents. Certain members family Malvaceae have traditionally been employed to relieve tumors. The literature concerning effects plant species along isolated cytotoxic phytometabolites was reviewed. Based on findings, comprehensive computational modelling studies were performed explore pharmacokinetic pharmacodynamic profiles reported present basis future plant-based drug discovery. Methods All available information about research in its retrieved from official sources. Extensive search carried out using keywords Malvaceae, cancer, cytotoxicity, mechanism signalling pathway. Pharmacokinetic study SWISS ADME model. Acute oral toxicity expressed as median lethal dose (LD 50 ) predicted Pro Tox 3.0 web tool. compounds docked AutoDock Vina platform against epidermal growth factor receptor (EGFR kinase enzyme) obtained Protein Data Bank. Molecular dynamic simulations MMGBSA calculations GROMACS 2024.2 gmx_MMPBSA tool v1.5.2. Results One hundred forty-five articles eligible study. Several tested showed safe properties. Also, molecular docking that possessed agreeable binding affinities EGFR enzyme. Tiliroside (25), boehmenan (30), H (31), isoquercetin (22) elicited highest affinity toward enzyme score −10.4, −10.2 −10.1 Kcal/mol compared reference erlotinib having equal −9 Kcal/mol. Additionally, 25 31 free energies −42.17 −42.68 Kcal/mol, respectively, comparable erlotinib. Discussion Overall, current presents helpful insights into properties belonging members. results intensify roles secondary medicinal plants fighting cancer.

Language: Английский

Citations

1
Quantum DFT analysis and molecular docking investigation of various potential breast cancer drugs DOI
M. Ayub,

A Tyagi,

Sunil K. Srivastava

et al.

Journal of Materials Chemistry B, Journal Year: 2024, Volume and Issue: 13(1), P. 218 - 238

Published: Nov. 9, 2024

Breast cancer is among the deadliest cancers worldwide, highlighting urgent need for effective treatments. This study employs density functional theory (DFT) and molecular docking analyses to evaluate anti-cancer efficacy specificity of drug molecules lapatinib, tucatinib, neratinib, anastrozole, letrozole. DFT analysis provides comprehensive insights into structural, electronic, optical, vibrational properties these drugs, helping elucidate their stability reactivity through global descriptors. Additionally, simulations reveal binding conformations interaction profiles drugs with key breast targets, underscoring therapeutic potential. Docking results indicate that neratinib have high affinities HER2, lapatinib exhibiting strongest overall binding, particularly PDK1 (PDB ID: 1UU7), PAK4 2X4Z), GSK3 1GNG), HER2 2IOK). The stable hydrogen bonding other interactions observed support its effectiveness in treating HER2-positive cancers, tucatinib's selective reduces off-target effects, while neratinib's irreversible prolonged inhibition, making it useful overcoming resistance cases. In contrast, anastrozole letrozole show lower EGFR due simpler structures but are potent aromatase inhibitors, them estrogen receptor-positive (ER-positive) cancers. conclusion, studies affirm suitability ER-positive emphasizing role structure affinity optimizing treatment strategies.

Language: Английский

Citations

1
Computational and experimental approach to develop novel Biginelli dihydropyrimidines as EGFR inhibitors against breast cancer DOI
Ruby Mariam Raju,

Jeffin Joy A,

B. R. Prashantha Kumar

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1328, P. 141226 - 141226

Published: Dec. 26, 2024

Language: Английский

Citations

0