09 فروردین 1403
خدابخش نيكنام

خدابخش نیکنام

مرتبه علمی: استاد
نشانی: دانشکده علوم و فناوری نانو و زیستی - گروه شیمی
تحصیلات: دکترای تخصصی / شیمی
تلفن: -
دانشکده: دانشکده علوم و فناوری نانو و زیستی

مشخصات پژوهش

عنوان Novel pyrrole derivatives bearing sulfonamide groups: Synthesis in vitro cytotoxicity evaluation, molecular docking and DFT study
نوع پژوهش مقالات در نشریات
کلیدواژه‌ها
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مجله JOURNAL OF MOLECULAR STRUCTURE
شناسه DOI
پژوهشگران معصومه باوادی (نفر اول) ، خدابخش نیکنام (نفر دوم) ، ام البنین شهرکی (نفر سوم)

چکیده

The synthesis of new derivatives of pyrrole substituted sulfonamide groups is described. The in vitro anticancer activity of these pyrroles was evaluated against MCF7, MOLT-4 and HL-60 cells using MTT assay. The target compounds showed inhibitory activity against tested cell lines. Among the compounds, compound 1a exhibited good cytotoxic activity. The potential of this analog to induce apoptosis was confirmed in a nuclear morphological assay by Hoechst 33258 staining in the PC-12 cells. Finally, molecular docking was performed to determine the probable binding mode of the designed pyrrole derivatives into the active site of FGFR1 protein. DFT calculations were carried out at the B3LYP levels of theory with 6-31?G (d,p) basis set for compound 1a. The point group (C1) of it was obtained based on the optimized structures; the calculation of the FT-IR vibrational frequencies, 1H NMR and 13C NMR chemical shifts of the compound were carried out and compared with those obtained experimentally.