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Identification of EGFR inhibitors as potential agents for cancer therapy: pharmacophore-based modeling, molecular docking, and molecular dynamics investigations.
Ashiru MA, Ogunyemi SO, Temionu OR, Ajibare AC, Cicero-Mfon NC, Ihekuna OA, Jagun MO, Abdulmumin L, Adisa QK, Asibor YE, Okorie CJ, Lawal MO, Babalola MO, Abdulrasaq IT, Salau LB, Olatunji IO, Bankole MA, Daud AB, Adeyemi AO. Ashiru MA, et al. J Mol Model. 2023 Apr 4;29(5):128. doi: 10.1007/s00894-023-05531-6. J Mol Model. 2023. PMID: 37016200
Dietary polyphenols mitigate SARS-CoV-2 main protease (Mpro)-Molecular dynamics, molecular mechanics, and density functional theory investigations.
Adelusi TI, Oyedele AK, Monday OE, Boyenle ID, Idris MO, Ogunlana AT, Ayoola AM, Fatoki JO, Kolawole OE, David KB, Olayemi AA. Adelusi TI, et al. Among authors: ayoola am. J Mol Struct. 2022 Feb 15;1250:131879. doi: 10.1016/j.molstruc.2021.131879. Epub 2021 Nov 11. J Mol Struct. 2022. PMID: 34785822 Free PMC article.