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Identification of EGFR inhibitors as potential agents for cancer therapy: pharmacophore-based modeling, molecular docking, and molecular dynamics investigations

Mojeed Ayoola Ashiru, Sherif Olabisi Ogunyemi, Oluwakemi Rita Temionu, Abosede Christina Ajibare, Nsikak Cicerella Cicero-Mfon, Ogechi Augustina Ihekuna, Monsurat Olatoun Jagun, Latifatu Abdulmumin, Quadri Kolawole Adisa, Yemisi Elizabeth Asibor, Chika J. Okorie, Mariam Omowumi Lawal, Musa Oladayo Babalola, Ibrahim Tope Abdulrasaq, Latifat Bukola Salau, Idayat Omotolani Olatunji, Memunat Alake Bankole, Abibat Bisola Daud, Ayodeji Oluwadamilare Adeyemi

2023Journal of Molecular Modeling37 citationsDOI

Topics & Concepts

PharmacophoreVirtual screeningDocking (animal)ChemistryEGFR inhibitorsProtein Data Bank (RCSB PDB)T790MMolecular dynamicsPubChemAutoDockEpidermal growth factor receptorOsimertinibDrug discoveryComputational biologyStereochemistryComputational chemistryBiochemistryGefitinibReceptorBiologyErlotinibMedicineIn silicoNursingGeneComputational Drug Discovery MethodsLung Cancer Treatments and MutationsHER2/EGFR in Cancer Research
Identification of EGFR inhibitors as potential agents for cancer therapy: pharmacophore-based modeling, molecular docking, and molecular dynamics investigations | Litcius