Characterization of new Pt(IV)–thiazole complexes: Analytical, spectral, molecular modeling and molecular docking studies and applications in two opposing pathways

Abstract

New thiazole derivatives were synthesized and fully characterized, then coordinated with PtCl4 salt. Also, the newly synthesized Pt(IV) complexes were investigated analytically (elemental and thermogravimetric analyses), spectrally (infrared, UV–visible, mass, 1H NMR, 13C NMR, X‐ray diffraction) as well as theoretically (kinetics, modeling and docking). The data extracted led to the establishment of the best chemical and structural forms. Octahedral geometry was the only formula proposed for all complexes, which is favorable for d6 systems. The molecular ion peaks from mass spectral analysis coincide with all analytical data, confirming the molecular formula proposed. X‐ray diffraction (XRD) and scanning electron microscopy (SEM) allowed discrimination of features between crystalline particles and other amorphous morphology. By applying Gaussian09 as well as HyperChem 8.2 programs, the best structural forms were obtained, as well as computed significant parameters. Computed parameters such as softness, hardness, surface area and reactivity led us towards application in two opposing pathways: tumor inhibition and oxidation activation. The catalytic oxidation for CO was conducted over PtO2, which was yielded from calcination of the most reactive complex. The success of catalytic role for synthesized PtO2 was due to its particulate size and surface morphology, which were estimated from XRD patterns and SEM images, respectively. The antitumor activity was tested versus HCT‐116 and HepG‐2 cell lines. Mild toxicity was recorded for two of the derivatives and their corresponding complexes. This degree of toxicity is more favorable in most cases, due to exclusion of serious side effects, which is coherently attached with known antitumor drugs.

Electrochemical synthesis for new thiosemicarbazide complexes, spectroscopy, cyclic voltammetry, structural properties, and in silico study

“…The process was done without fixing any parameter and by using Polake-Ribiere conjugated gradient algorithm. [43] Surface area, reactivity, polarizability, hydration energy, and partition coefficient (Log P) were the QSAR parameters considered to calculate (Table S8). All estimated properties presented the superiority of Co(II) complex with respect to any application area (catalytic or biological).…”

Molecular docking suggests repurposing of brincidofovir as a potential drug targeting SARS-CoV-2 ACE2 receptor and main protease

“…Also, the RMSD of the drug position compared to the docking pose was used in the ranking. RMSD, as well as the mode of interaction of the native ligand within the structure of the receptor, was used as a standard docked model (Abdel-Rhman et al 2019;Abdellattif et al 2018;Althagafi et al 2019;Mashat et al 2019;Ketan et al 2020).…”

Molecular Docking suggests repurposing of Brincidofovir as a potential drug targeting SARS-CoV-2 "COVID-19" ACE2 receptor and main protease

“…Also, the RMSD of the drug position compared to the docking pose was used in the ranking. RMSD, as well as the docking score of the native drug within the corresponding receptor, were used [13][14][15][16].…”