2nd International Conference on Chemo and Bioinformatics ICCBIKG 2023 (213-216)
АУТОР(И) / AUTHOR(S): Marko Antonijević, Milica Kosović Perutović, Zorica Leka, Zoran Marković
Е-АДРЕСА / E-MAIL: mantonijevic@uni.kg.ac.rs
DOI: 10.46793/ICCBI23.213A
САЖЕТАК / ABSTRACT:
Carbonic anhydrases (CA) have been identified in the early ‘50s as potential targets for the treatment of numerous diseases, including cancer, glaucoma, epilepsy, etc. Current inhibitors, i.e., treatment options, offer high efficacy coupled with a high probability of various side-effects. On the other hand, dithiocarbamates and their metal complexes are known for being good CA inhibitors. In this paper, a novel Fe (II) dithiocarbamato complex was investigated for its biological and pharmacological properties using a combination of different in silico methodologies. It was found that this water soluble, almost non-toxic (LD50 values around 4860 mg/kg), druglike compound shows high inhibitory potential towards CA II. However, it also shows slow gastro-intestinal absorption, which means that, if ever used as a pharmacological agent, in its present form cannot be orally administrated. Binding energies with the value of -7.8 kcal mol-1 indicate reversible binding to human serum albumin, which can serve as a delivery system for the investigated compound. Overall, the obtained results indicate a high potential of (NH4)4[Fe(idadtc)2] to be an effective CA II inhibitor..
КЉУЧНЕ РЕЧИ / KEYWORDS:
Dithiocarbamates, Carbonic anhydrases, Albumin, ADMET, Acetazolamide
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