Investigation of the relationship between the inhibitory activity of glycolic acid oxidase (GAO) and its chemical structure: electron-topological approach

Investigation of Antiulcer Activities of Imidazo[1,2-6alpha;]pyridinyl-2-alkylaminobenzoxazoles and 5,6,7,8-Tetahydroimidazo[1,2-alpha;]pyridinylbenzoxazoles with Electron-Topological (ET) Method

“…active and weakly active, which was comparable to that of cimitidine. For each compound, Tables 1 and 2 also include a dummy parameter (I 0 , which is taken as one when active; and zero when weakly active); a "+" sign for fragment-A (3,8,9,21-atoms number in molecule-) and/or for fragment B (1,17,22) if the compound is active and has one/two fragments; experimental and theoretical activity values; and charges for selected atoms in each fragment ( Figure 2). 24 active (its anti-stress ulcer activity is above 67 value) and 15 inactive or weakly active (under this value) are selected out of the 39 compounds studied.…”

“…To form ordinary n j *n j matrices after choosing and fixing the type of characteristics both for the diagonal and fragment-A (1,17,22) fragment-B (3,8,9,21) * (ν1/ν3 = 24/5, P a = 0.81, α a = 0.74) * P a and α a are the probabilities of the feature realisation: P a = (ν 1 +1)/(ν 1 + ν 2 +2), α a = (ν 1 · ν 4 -ν 2 · ν 3 )/(ν 1 · ν 2 · ν 3 · ν 4 ) 1/2 , where ν 1 and ν 2 are the numbers of molecules possessing and not possessing, respectively, the feature of activity (predicted by the ETM) in the class of compounds: ν 3 and ν 4 have analogous meaning in the weakly active compounds; µ 1 and µ 2 are the numbers of molecules in the class of active and weakly active compounds; µ 3 = ν 1 + ν 3 ; µ 4 = ν 2 + ν 4 . non-diagonal elements.…”

“…Previous work described the ET approach to the relationship between activity and structure in both inhibitory activity of a series of glycolic acid oxidases and antagonist activity of a series of dibenzo[a,d ]cycloalkenimines [3,4]. In the course of screening and elucidation work, we describe the reasoning process and data that allowed us to solve a common and difficult medicinal chemistry problem -namely, the generation of a new, more active lead series from an existing one, whose activity has already been optimised by the application of the ET method.…”

Pharmacophore and Functional Group Identification of 4,4'-dihydroxydiphenylmethane as Bisphenol-A (BSA) Derivative

“…The ETM is used in both the electron topologic (ET) [15][16][17][18] and the electron conformer (EC) methods [22]. The ET method accounts only one conformer with the lowest energy of each ligand and emphasizes only Pha for 3D-QSAR analysis.…”

Matrix isolation FTIR spectroscopic and theoretical study of methyl lactate*1

“…In xenon, similar results were obtained, though the slightly larger average bandwidths make the assignments of the bands due to the minor form less certain. 2 Calculations made based on DFT(B3LYP)/6-311þþG(d,p) relative energies. Using MP2 relative energies, the estimated populations at room temperature are (SsC:GskC:G 0 sk 0 C) 84.6%:8.4%:6.9%.…”