Applied Chemical Engineering

Electronic, Optical, Vibrational, and Interaction Properties of Gefitinib and Quercetin: An Integrated DFT and Docking Study with Relevance to Applied Chemical Engineering

Ali Hayder Hamzah

College of Pharmacy, Al-Turath University, Baghdad, Iraq, 10012, Iraq,

Hussein Odia

Medical Technical College, Al-Farahidi University, Baghdad, Iraq.

Hamed A. Gatea

College of Applied Medical Science, Shatrah University, Thi-Qar, 64001, Iraq

Maithm A. Obaid

College of Applied Medical Science, Shatrah University, Thi-Qar, 64001, Iraq

Alzahraa S. Abdulwahid

College of Pharmacy, Al-Hadi University College, Baghdad,10011, Iraq,

Hadil Hussain Hamza

Department of Medical Laboratories Technology, Al-Nisour University College, Nisour Seq. Karkh, Baghdad, 10012,Iraq

Mohannad Abdulrazzaq Gati

College of Health and Medical Technologies, National University of Science and Technology, Dhi Qar, 64001,Iraq

Aseel M. aljeboree

Department of chemistry, College of science for women, University of Babylon, Hilla, 5001, Iraq.

Ayad F. Alkaim

Department of chemistry, College of science for women, University of Babylon, Hilla, 5001, Iraq.

Ali Aqeel Mahmood

College of Health and Medical Techniques, AL-Bayan University, Baghdad, Iraq

DOI: https://doi.org/10.59429/ace.v9i1.5772

Keywords: DFT; TD-DFT; Molecular Docking; Gefitinib; Quercetin; Interaction Properties; Applied Chemical Engineering

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Abstract

We present a computational investigation of Gefitinib, a clinically approved EGFR inhibitor, and Quercetin, a bioactive flavonoid with anticancer potential, through an integrated density functional theory (DFT), time-dependent DFT (TD-DFT), and molecular docking framework. Geometry optimization at the B3LYP/6-31G(d,p) level yielded electronic and global reactivity descriptors, providing insights into molecular stability and interaction potential. Quercetin exhibited higher electronic stability, with a HOMO–LUMO gap of 5.22 eV compared to 4.24 eV for Gefitinib. TD-DFT simulations predicted key absorption bands at ~369 nm for Gefitinib and ~310 nm for Quercetin, correlating with their distinct electronic transitions. Docking studies against the EGFR tyrosine kinase domain (PDB: 4HJO) revealed stronger predicted binding for Quercetin (−8.9 kcal/mol) than Gefitinib (−5.5 kcal/mol), supported by hydrogen bonding and π–π stacking interactions. These findings highlight how computational chemistry techniques, widely applied in materials design and process optimization, can also provide multiscale insights into drug–target interactions. By integrating electronic structure analysis with molecular docking, this study demonstrates a transferable approach relevant to applied chemical engineering, bridging quantum chemistry with molecular interaction studies in pharmaceutical and materials science contexts.

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