COMPUTER PROGNOSIS OF BIOLOGICAL ACTIVITY FOR A NUMBER OF NEW 7-R-8-SUBSTITUTED-1,3-DIMETHYL-XANTHINE

AbstractCreation 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.Â