УДК 543.645.6
Authors:
Tikhonov S. L.,
Vasilets A. D.,
Tikhonova N. V.,
Vasilets V.A.
Annotation. The work investigated the indicators of the medicinal chemistry of the peptide CHAECGAACKEFCLEG, which has hypocholesterolenic activity. Special attention is paid to its potential use in the prevention of lipid disorders associated with diabetes mellitus and overweight. The methods of virtual screening in silico and analysis of physico-chemical properties using the ADMETl ab 3 database were used. Based on the prediction of such important properties as molecular weight, synthesis, stability, bioavailability, as well as the likely risks of peptide toxicity, the significance for the development of biologically active substances with hypocholesterolenic activity has been determined. It was found that the molecular weight of the peptide is 1669.64 Da, which is significantly lower than the norm for a hypocholesterolemic peptide (up to 6000 Da), therefore it is bioavailable to the gastrointestinal tract. The peptide has two NRing rings, which indicates the stability of the structure when ingested. The value of MCE-18 was 84 units, which exceeds the minimum threshold of 45 units, confirming the evolution of the peptide structure for medical use. The peptide, characterized by the Fsp3 index (the number of hybridized carbons), has a sufficiently saturated structure, which favorably affects its solubility and bioavailability. Also, according to the GASA indicator, it can be argued that the peptide is easy to synthesize. The medicinal similarity of the peptide is a key factor in the initial stages of the development of biologically active substances (BAS). All this suggests that the CHAECGAACKEFCLEG peptide is promising for the development of BAS aimed at treating diseases associated with lipid metabolism disorders in diabetes mellitus and overweight.
Keywords: peptide, medical chemistry, hypocholesterolemic activity, virtual screening, biotechnology
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