مشخصات پژوهش

عنوان	Experimental and Computational Structural Studies of 2,3,5-Trisubstituted and 1,2,3,5-Tetrasubstituted Indoles as Non-Competitive Antagonists of GluK1/GluK2 Receptors
نوع پژوهش	مقاله چاپ‌شده در مجلات علمی
کلیدواژه‌ها	: indole derivatives; kainate receptor ligands; quantum chemical calculations; X-ray studies
چکیده	The blockade of kainate receptors, in particular with non-competitive antagonists, has—due to their anticonvulsant and neuroprotective properties—therapeutic potential in many central nervous system (CNS) diseases. Deciphering the structural properties of kainate receptor ligands is crucial to designing medicinal compounds that better fit the receptor binding pockets. In light of that fact, here, we report experimental and computational structural studies of four indole derivatives that are non-competitive antagonists of GluK1/GluK2 receptors. We used X-ray studies and Hirshfeld surface analysis to determine the structure of the compounds in the solid state and quantum chemical calculations to compute HOMO and LUMO orbitals and the electrostatic potential. Moreover, non-covalent interaction maps were also calculated. It is worth emphasizing that compounds 3 and 4 are achiral molecules crystallising in non-centrosymmetric space groups, which is a relatively rare phenomenon. View Full-Text
پژوهشگران	داریوسز ماتسیوک (نفر ششم به بعد)، مونیکا پیتوچا (نفر ششم به بعد)، توماسز وروبل (نفر پنجم)، اردوان مسعودی اصل (نفر چهارم)، قدرت محمودی (نفر سوم)، آقنیژکا کاژور (نفر دوم)، آقاتا بارتازل (نفر اول)