Synthesis, analytical and spectral characterization for new VO (II)‐triazole complexes; conformational study beside MOE docking simulation features

Abstract

New triazole‐derivatives were synthesized and characterized (spectral, analytical and conformational). After that, the new derivatives were coordinated with VO (II) atom to prepare new series of complexes. Distorted octahedral and square‐pyramidal geometries, were the geometries suggested based on UV‐ Vis and ESR spectra. A neutral poly‐dentate mode of bonding was proposed by 1:1 (M:L), for all complexes. TGA study supports the molecular formula of VO (II) complexes as well as, mass spectral‐analysis that executed for examples. The isotropic, anisotropic, molecular orbital and Hamiltonian parameters were estimated upon ESR spectra, for selected complexes. XRD patterns were executed for three complexes, two among appeared with particulate‐sizes in nanometer‐range. Conformational study was executed for all synthesizes applying RTD‐B3LYP‐FC method. Essential physical parameters were estimated and discussed. MOE‐docking that considered a bright part, was performed over all compounds towards 3s7s and 5jm5, as functional tumor proteins. The docking interaction parameters, introduced strongly some synthesizes to be anti‐tumor agents.

Divalent manganese, cobalt, copper and cadmium complexes of (Z)‐N‐benzoyl‐N′‐(1H‐1,2,4‐triazol‐3‐yl)carbamimidothioic acid: Preparation, characterization, computational and biological studies

“…A regular‐crystal lattice of [Co(H 2 L)Cl 2 (H 2 O) 2 ]·H 2 O complex could be concluded from the minimized values of crystal strain (ε) and dislocation‐density (δ). [ 43 ]…”

Synthesis, Spectroscopic Characterization and Biological Studies of Mn(II), Cu(II), Ni(II), Co(II) and Zn(II) Complexes with New Schiff Base of 2-((Pyrazine-2-ylimino)methyl)phenol

“…The negative values of ΔS indicate pointed to high randomness-degree in non-spo taneous reaction. The positive values of ΔG showed the reaction is non-spontaneous t wards products and spontaneous towards the reactants and the positive values of Δ means the reaction is endothermic [35,36]. The TG curves of the Mn(II), Ni(II), Cu(II), and Zn(II) complexes showed four decomposition steps while Co(II) complex showed a two-decomposition step; we will discuss them in detail.…”

“…The negative values of ∆S indicate pointed to high randomness-degree in non-spontaneous reaction. The positive values of ∆G showed the reaction is non-spontaneous towards products and spontaneous towards the reactants and the positive values of ∆H means the reaction is endothermic [35,36].…”

Characterization of new Co(II) complexes and photographic monitoring for their toxic impact on breast cancer cells according to simulation study

“…[21,22] Respectively, these symbols correspond to electronegativity, global hardness, potential global softness, absolute softness and electrophilicity. [38,39] The calculated indexes are presented in Table S3 and handled from a comparative point of view to predict some functional features. First of all, ΔE values of free thioanhydrides appeared highly comparable with those of corresponding Co(II) complexes, which predict their close qualities.…”