Open AccessCOMPUTER PROGNOSIS OF BIOLOGICAL ACTIVITY FOR A NUMBER OF NEW 7-R-8-SUBSTITUTED-1,3-DIMETHYL-XANTHINE
Author(s) -
Dmytro Кorobko,
Liliya Logoyda,
Ihor Markiv,
I. I. Berdey
Publication year - 2016
Publication title -
asian journal of pharmaceutical and clinical research
Language(s) - English
Resource type - Journals
eISSN - 2455-3891
pISSN - 0974-2441
DOI - 10.22159/ajpcr.2016.v9i6.13724
Subject(s) - theophylline , xanthine , virtual screening , chemistry , web site , molecule , combinatorial chemistry , computational biology , stereochemistry , computer science , organic chemistry , biology , pharmacology , world wide web , the internet , enzyme , pharmacophore
Creation of new potential active pharmaceutical ingredients of synthetic origin is an urgent problem of modern medical chemistry. With this purpose was obtained a number of original 7,8-disubstituted theophylline, and some molecular and pharmacological descriptors are calculated using public Web-resource Chemicalize.org. There was shown the influence of respective substituents in 7 and 8 positions of molecules of synthesized substances on druglike and was confirmed the prospects of chosen area of study. Keywords: virtual analysis, 7,8-disubstituted 1,3-dimethylxanthine, druglike, Ghosh, Maggie and Weber filters.