DFT, AIM and NBO analysis of ۴-methyl-۲-thioxoimidazolidin-۴-one tautomers and th eir complexes with iodine

Interaction of organic molecu les with iod ine has been widely ob served in biological systems [۱] especially in human's thyroid [ ۲-۴]. This phenomen on has also beenstudied comp utationally in pervious researches [۵,۶]. In th is category, imidazoline [۷] and r elated comp ounds like thioimidazoline derivati ves [۸,۹] ar e known as iodine absorbent in human's body [۱۰]. Methi mazole, as a most famou s member o f this group, can make efficient co mplex with iodine. This complex can prevent th e first step of biosynthesis of thyr oid's hormo nes to preve nt hyperthyr oidism [۸-۱ ۰]. As a re sult, each compound with powerful complex with iodine can be considered as a new drug in this ca tegory. For example, carbimazoles and propylthiouracils are prevalent drug f or hyperthy roidism [۱۰]. Generally, treatment of hypert hyroidism i s done by two different mechanis ms. One m echanism i s coordination to iodine and preven tion of electrophilic substitution of iodine on thyrosine [۱۰] and another is coordi nation to m etal ionic center of thyrosine per oxide and deactivating it [۱۰]. The first mecha nism was considered i n this study. So that, we decided to design ne w molecules with high ability in making complex with iodine that can be used as a new dru g for hypert hyroidism.

کلیدواژه ها:

Tautomers ، Thioi midazoline ، Iodine com plex ، DFT ، N BO ، AIM