The Theoretical Calculations by DFT Method and Analysis ADME, Molecular Docking of 1-(1-(4-hydroxybutyl)-6-methyl-4-phenyl-2-thioxohexahydropyrimidin-5-yl)ethan-1-one (pyrimidine-thiones) Compound

Authors : Efdal Çimen, Kenan Gören, Veysel Tahiroğlu, Ümit Yıldıko

Pages : 1129-1145

Doi:10.47495/okufbed.1562370

View : 52 | Download : 33

Publication Date : 2025-06-16

Article Type : Research Paper

Abstract :Using Gaussian 09W software, the theoretically ideal molecular structure of 1-(1-(4-hydroxybutyl)-6-methyl-4-phenyl-2-thioxohexahydropyrimidin-5-yl)ethan-1-one (HMEP) compound was investigated. We investigated the compound\\\'s chemical reactivity and molecular structure using Density Functional Theory (DFT). Quantum chemical calculations were performed using DFT(B3LYP/6-311G(d,p) and DFT(B3LYP/LANL2DZ) basis sets and approaches. The reactive sites of the HMEP molecule were determined by creating molecular electrostatic potential (MEPS) maps. In order to investigate molecular charge transfer, HOMO and LUMO analyses were done. Through the use of NBO analysis, the stability of the molecule was examined in relation to charge hyperconjugative and delocalization interactions. In both cases, the same methodology and basis sets were used for molecular optimization. In continuation of the study, molecular analysis of the HMEP molecule was performed. SwissADME tools were used to predict the ADME profile of compounds showing appropriate values for absorption, distribution and metabolism. The results of this research indicate that it can be useful in the industry producing safe and effective pharmaceutical drugs.
Keywords : DFT, Moleküler Doking, MEP, ADME, NBO

ORIGINAL ARTICLE URL