title: Unveiling the groove binding mechanism of a biocompatible naphthalimide-based organoselenocyanate with calf thymus DNA: an "ex vivo" fluorescence imaging application appended by biophysical experiments and molecular docking simulations.
abstract: The present study embodies a detailed investigation of the binding modes of a potential anticancer and neuroprotective fluorescent drug, 2-(5-selenocyanato-pentyl)-6-chloro benzo[de]isoquinoline-1,3-dione (NPOS) with calf thymus DNA (ctDNA). Experimental results based on spectroscopy, isothermal calorimetry, electrochemistry aided with DNA-melting, and circular dichroism studies unambiguously established the formation of a groove binding network between the NPOS and ctDNA. Molecular docking analysis ascertained a hydrogen bonding mediated 'A-T rich region of B-DNA' as the preferential docking site for NPOS. The cellular uptake and binding of NPOS with DNA from "Ehrlich Ascites Carcinoma" cells confirmed its biocompatibility within tumor cells. Experimental and ex vivo cell imaging studies vividly signify the importance of NPOS as a potential prerequisite for its use in therapeutic purposes.
authors.affiliation: Department of Chemistry, Jadavpur University , Kolkata 700032, India.
authors.forename: Soumya Sundar
authors.initials: SS
authors.lastname: Mati
authors.forename: Somnath Singha
authors.initials: SS
authors.lastname: Roy
authors.forename: Sayantani
authors.initials: S
authors.lastname: Chall
authors.forename: Sudin
authors.initials: S
authors.lastname: Bhattacharya
authors.forename: Subhash Chandra
authors.initials: SC
authors.lastname: Bhattacharya
mesh_terms: D000818:Animals; D000970:Antineoplastic Agents / Q000737:chemistry* / Q000494:pharmacology*; D001665:Binding Sites; D002417:Cattle; D045744:Cell Line, Tumor; D003485:Cyanates / Q000737:chemistry* / Q000494:pharmacology*; D004247:DNA / Q000737:chemistry / Q000378:metabolism*; D005456:Fluorescent Dyes / Q000737:chemistry / Q000494:pharmacology; D006801:Humans; D062105:Molecular Docking Simulation; D053644:Naphthalimides / Q000737:chemistry* / Q000494:pharmacology*; D018036:Selenium Compounds / Q000737:chemistry* / Q000494:pharmacology*
chemical_list: D000970:Antineoplastic Agents; D003485:Cyanates; D005456:Fluorescent Dyes; D053644:Naphthalimides; D018036:Selenium Compounds; C053721:selenocyanic acid; D004247:DNA; C427203:calf thymus DNA