Two new compounds N-(2-chloro-4-nitrophenyl)-N’-(phenoxycarbonyl) thiocarbamide (1) and N-(2-chloro-4-nitrophenyl)-N’-(4-nitrobenzoyl) thiocarbamide (2), have been derived by the reaction of phenoxycarbonyl isothiocyanate/4-nitrobenzoyl isothiocyanate with 2-chloro-4-nitroaniline. The structures of these compounds were determined by spectroscopic (FT-IR, 1H and 13C NMR, UV–Visible) and single crystal X-ray studies. Both the crystal structures are symmetrical and planar with anti-periplanar orientation of C[dbnd]O and C[dbnd]S group. The molecular structure and vibrational properties of the compounds studied at B3LYP/6-311G ++ (d, p) level of density functional theory further concrete the experimental results. These compounds were screened for their in vitro cytotoxicity activity against seven human cancer cell lines; cervical (2008 and C13*), colorectal (HT29 and HCT116) and ovarian carcinoma (A2780, A2780/CP and IGROV-1). Compound 2 exhibited significant activity against all the cell lines whereas compound 1 demonstrated appreciable activity only against ovarian carcinoma cell lines.
Experimental and theoretical exploration of molecular structure and anticancer properties of two N, N′–disubstituted thiocarbamide derivatives / Pandey, Sunil K.; Pratap, Seema; Tiwari, Manish K.; Marverti, Gaetano; Jasinski, Jerry P.. - In: JOURNAL OF MOLECULAR STRUCTURE. - ISSN 0022-2860. - 1175(2019), pp. 963-970. [10.1016/j.molstruc.2018.08.040]
Data di pubblicazione: | 2019 | |
Data di prima pubblicazione: | 13-ago-2018 | |
Titolo: | Experimental and theoretical exploration of molecular structure and anticancer properties of two N, N′–disubstituted thiocarbamide derivatives | |
Autore/i: | Pandey, Sunil K.; Pratap, Seema; Tiwari, Manish K.; Marverti, Gaetano; Jasinski, Jerry P. | |
Autore/i UNIMORE: | ||
Digital Object Identifier (DOI): | http://dx.doi.org/10.1016/j.molstruc.2018.08.040 | |
Rivista: | ||
Volume: | 1175 | |
Pagina iniziale: | 963 | |
Pagina finale: | 970 | |
Codice identificativo ISI: | WOS:000449141100102 | |
Codice identificativo Scopus: | 2-s2.0-85053134875 | |
Citazione: | Experimental and theoretical exploration of molecular structure and anticancer properties of two N, N′–disubstituted thiocarbamide derivatives / Pandey, Sunil K.; Pratap, Seema; Tiwari, Manish K.; Marverti, Gaetano; Jasinski, Jerry P.. - In: JOURNAL OF MOLECULAR STRUCTURE. - ISSN 0022-2860. - 1175(2019), pp. 963-970. [10.1016/j.molstruc.2018.08.040] | |
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