A Novel Anthraquinone-Based Azo Compound: Synthesis, Quantum Chemical Calculations and Investigation of ADMET Properties

Authors : Mehmet ULUTÜRK, Çiğdem KARABACAK ATAY, Bülent DEDE, Tahir TİLKİ

Pages : 660-672

Doi:10.17798/bitlisfen.1279496

View : 55 | Download : 43

Publication Date : 2023-09-28

Article Type : Research Paper

Abstract :This study involved the synthesis of the potentially drug candidate 2-insert ignore into journalissuearticles values(insert ignore into journalissuearticles values(9,10-dioxo-9,10-dihydroanthracen-2-yl);diazenyl);-5-hydroxybenzoic acid insert ignore into journalissuearticles values(DHA);, the elucidation of its structure using spectroscopic techniques and the determination of the compound\`s lowest energy structure using the DFT/B3LYP method and the 6-311Ginsert ignore into journalissuearticles values(d,p); basis set. The compound\`s vibration frequencies and NMR chemical shift values were then determined using optimized geometry. The three-dimensional molecular electrostatic potential insert ignore into journalissuearticles values(MEP); map of the compound and the HOMOs-LUMOs and molecular orbital energies were examined using the DFT approach. The compound\`s ADMET properties were then determined, and its potential for usage as a drug was assessed. Additionally, the predicted toxicity class and LD50 value for the DHA were established. The outcomes demonstrated that by having ADMET properties, this newly synthesized compound has the potential to be a drug.
Keywords : Azo, Anthraquinone, DFT, ADMET, Toxicity