Computational protocol: Synthesis, characterization, X-ray structure, computational studies, and bioassay of novel compounds combining thiophene and benzimidazole or 1,2,4-triazole moieties

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Protocol publication

[…] Crystals of compound of 2 were obtained by slow evaporation from an ethanol solution at room temperature. Crystallographic data were collected on a Bruker Kappa APEXII Duo diffractometer, equipped with graphite monochromatic Mo Kα radiation, λ = 0.71073 Å at 100 (2) K. Cell refinement and data reduction were accomplished with the aid of a Bruker SAINT, whereas structure was solved by means of SHELXT [, ]. The final refinement was carried out by full-matrix least-squares techniques with anisotropic thermal data for nonhydrogen atoms on F2. CCDC 1450887 contains the supplementary crystallographic data for compound 2 and can be obtained free of charge from the Cambridge Crystallographic Data Centre via http://www.ccdc.cam.ac.uk/data_request/cif. [...] X-ray structure coordinates of the two isomers of 2 were employed as input files for comparing their relative stability. Structure optimizations were accomplished using the B3LYP method and 6‒311G(d,p) basis set with the aid of Gaussian 03 software []. The optimized geometries gave no imaginary vibrational modes. GaussView4.1 [] and Chemcraft [] programs have been employed to extract the calculation results and to visualize the optimized structures. […]

Pipeline specifications

Software tools SHELX, GaussView
Applications Drug design, Protein structure analysis