Synthesis of 3-(arylamino) quinazoline-2,4(1H,3H)-dione derivatives via TBHP/I2: Molecular docking, MD simulation, DFT, and pharmacological evaluation as MTH1 inhibitors

Open Access

Peer-reviewed

Research Article

Synthesis of 3-(arylamino) quinazoline-2,4(1H,3H)-dione derivatives via TBHP/I₂: Molecular docking, MD simulation, DFT, and pharmacological evaluation as MTH1 inhibitors

Moeid Goudarzi Karim

Roles Writing – original draft, Writing – review & editing

Affiliation Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran

Morteza Mehrdad

Roles Writing – original draft, Writing – review & editing

Affiliation Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran

Davood Gheidari

Roles Writing – original draft, Writing – review & editing

Affiliation Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran

Nazanin Zahra Gheidari

Roles Conceptualization, Software, Writing – original draft, Writing – review & editing

Affiliation Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran

NO authors have competing interests.

Chemical synthesis
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Drug interactions
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Hydrogen bonding
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Breast cancer
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Biochemical simulations
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Free energy
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Density functional theory
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Molecular structure
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