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Novel 2-methoxy-4-(((3-methyl-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)-imino)-methyl)-phenyl benzoate as a potential drug candidate: Synthesis, spectroscopy, TD-DFT, NBO, TDM, FMO, MEP, molecular docking, and molecular dynamics studies

Ahmet Harmankaya, Hilal Medetalibeyoğlu, Ahmet Buğra Ortaakarsu, Abdurrahman Atalay, Sevda Manap, Ebru Koca, Çiğdem Yıldız, Nejdet Köçek, Haydar Yüksek

2025Journal of Molecular Structure10 citationsDOI

Topics & Concepts

ChemistryNatural bond orbitalStereochemistryMedicinal chemistryComputational chemistryDensity functional theorySynthesis and Characterization of Heterocyclic CompoundsPhenothiazines and Benzothiazines Synthesis and ActivitiesSynthesis and biological activity
Novel 2-methoxy-4-(((3-methyl-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)-imino)-methyl)-phenyl benzoate as a potential drug candidate: Synthesis, spectroscopy, TD-DFT, NBO, TDM, FMO, MEP, molecular docking, and molecular dynamics studies | Litcius