DFT, hirshfeld and molecular docking studies of a hybrid compound - 2,4-Diamino-6-methyl-1,3,5-triazin-1-ium hydrogen oxalate as a promising anti -breast cancer agent

Begam, Khadiza; Kanagathara, N.; Marchewka, M.K.; Lo, An-Ya

doi:10.1016/j.heliyon.2022.e10355

Cited by 7 publications

(1 citation statement)

References 42 publications

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“…Chemical potential is used to determine the stability of isolated compounds. It can also predict their tendency to chemically react to form new substances, transform into new physical states, or migrate from one spatial location to another. , Both chemical potential energy and electronegativity can also be thought of as depending on chemical composition, where the VO(II) complex possesses the most negative chemical potential magnitude (μ = −0.1798) and the largest electronegativity value ( x = 0.1798) among the compounds, enhancing the lowest stability or the most reactivity.…”

Section: Resultsmentioning

confidence: 99%

Spectroscopic Characterization, Cyclic Voltammetry, Biological Investigations, MOE, and Gaussian Calculations of VO(II), Cu(II), and Cd(II) Heteroleptic Complexes

et al. 2023

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A novel hydrazone ligand (o-H2BMP) N-(benzo[d]thiazol-2-yl)-3-oxo-3-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)propanamide alongside its Cu(II), Cd(II), and VO(II) complexes were prepared and structurally characterized via various spectroscopic analyses (Fourier transform infrared spectroscopy, UV–visible spectroscopy, 1H/13C NMR spectroscopy, liquid chromatography coupled to mass spectrometry, and electron paramagnetic resonance spectroscopy) as well as by elemental analysis, thermal gravimetry analysis/differential thermal analysis, and magnetic moment measurements. Powder X-ray diffraction analysis was also performed for the free ligand and its metal complexes to determine the crystallographic structures and atomic spacing. It also provided information on unit cell dimensions and the average crystallite size. Furthermore, geometric optimization and computational studies were carried out by applying Gaussian (09) software based on density-functional theory coupled with the B3LYP functional and LANL2DZ/6-31+G(d,p) mixed basis set to evaluate some distinct features such as molecular electrostatic potential, E HOMO, and E LUMO. Moreover, electrochemical measurements were performed for Cu(II) in the absence/presence of the chelating agent to predict the effect of complexation interaction in the solution state study. As part of the biological examination, antioxidant and antimicrobial assays were conducted for each compound individually, in addition to cytotoxicity evaluations via MTT assays for all isolated complexes compared to the corresponding metal salts. The MOE (molecular operating environment) approach was also applied to model the interface between the isolated compounds and proteins that were expressed in breast cancer at the atomic level.

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Section: Resultsmentioning

confidence: 99%