Design, Synthesis, Cytotoxic Activity and Molecular Docking Studies of Naphthyl Pyrazolyl Thiazole Derivatives as Anticancer Agents

Abstract

Novel series of heterocycliccompounds pairing hybrids pyrazole, naphthalene and pyrazoline/thiazoldinemoieties were synthesized. The starting compounds pyrazolyl hydrazinecarbothioamidewere synthesized by the reaction of the 4‐formyl pyrazole derivatives with thiosemicarbazide to afford the substituted carbothioamide in good yields. The carbothioamideswere used as starting materials for synthesis of a variety of pyrazolylhydrazinylthiazole derivativesandpyrazolylhydrazonothiazolidin derivatives. The structures of the newly synthesized compounds were deduced depending on their spectrum data and elemental analysis. The cytotoxicity of the selected compounds was screened in vitro against three human breast cancer cell lines. The four compounds showed a gradual decrease in cell viability and theonly compound thiazolidin‐4‐one10b showed IC5010.16, 8.25 and 4.88 μM against the above cell lines, respectively. Thus, it was selected for further in vitro biological investigations. The Structure‐activity relationship for these compounds was interpreted in terms of molecular docking.

Synthesis of 1,4-disubstituted-1,2,3-Triazole derivatives for investigation of inhibition and molecular docking studies against Xanthine Oxidase

“…There are many literature reports in which new thiazole derivatives have been evaluated by computational studies as well as experimental studies. [51][52][53][54] In this study, thiazole derivatives synthesized using the same approach were supported by molecular docking studies. New generic compounds, whose biological activities have been studied, were observed at the molecular level through molecular docking studies.…”

Computer modeling, docking, spectroscopic analysis, and antibacterial testing of metal chelates with dioxatetraaza ligand.

“…Values were derived using previously published equations. [35][36][37]. The free dioxatetraaza ligand was revealed to have the following properties following the determination of all the parameters (Table 2).…”

N′-((E)-3,3-Diphenyl-2,3-Dihydro-1H-Inden-1-Ylidene)-2-((Z)-2-Oxoindolin-3-Ylidene)Hydrazine-1-Carbothiohydrazide Ligand and Its Complexes: Spectroscopic, Molecular Orbital, Molecular Docking, Structural Study and Antimicrobial Activity

“…Clarifying rotatable bonds and connecting nonpolar hydrogen atoms. After the introduction of fundamental hydrogen atoms, Kollmanunified atom type charges and solvation parameters were applied using the Auto Dock tools [45][46][47].The Auto Dock parameter set and the distance-dependent dielectric functions were used to calculate the van der Waals and electrostatic terms, respectively. The Lamarckian genetic algorithm and the Solis and Wets local search technique were used to simulate docking.…”