Singh, Pashupati Prasad published the artcileQuantitative structure activity relationship of inhibitors of glycolic acid oxidase, Application of 2-(4-(tert-Butyl)phenoxy)acetic acid, the publication is Medicinal Chemistry: An Indian Journal (2006), 2(1), 1-15, database is CAplus.
In order to avoid trial and error method in selecting a suitable drug, QSAR methods have provided a rational basis to the design of enzyme inhibitors. 90 Derivatives of enzyme inhibitors, whose inhibitory potencies in term of PI50 are reported, have been used as study material for QSAR study. These derivatives are divided into five groups: (1) substituted glycolic acids, (2) substituted oxyacetic acids, (3) substituted glyoxylic acids, (4) substituted-3-hydroxy-1H pyrrole-2,5-diones derivatives, (5) 4-heterocyclic substituted 3-hydroxy-1H-pyrrole-2,5-diones derivatives The QSAR study and MLR anal. have been collectively made, because the potency is reported in one unit and the target enzyme glycolic acid oxidase (GAO) is common to all. The study has been made with the help of seven descriptors in different combinations: (1) Heat of formation (¦¤Hf), (2) HOMO energy (3) LUMO energy, (4) Absolute hardness (¦Ç) (5) Mol. weight (MW), (6) Electronegativity (¦Ö) (7) Total energy (TE). This is perhaps for the first time when inhibitory potency has been related with quantum mech. parameters, without any significance to structure of compounds The values of descriptors have been obtained with the help of PC MODEL software using the semiempirical PM3 Hamiltonian. 32 Multi linear regression models using different combinations of descriptors have been developed using the project leader program associated with CAChe software. The predicted activity is close to the observed activity and the correlation coefficient is above 0.80. The best QSAR models are obtained by MLR anal. using the combinations, (i) heat of formation, mol. weight and electronegativity, (ii) mol. wight, total energy and electronegativity.
Medicinal Chemistry: An Indian Journal published new progress about 1798-04-5. 1798-04-5 belongs to catalysis-chemistry, auxiliary class Carboxylic acid,Benzene,Ether, name is 2-(4-(tert-Butyl)phenoxy)acetic acid, and the molecular formula is C22H21N3O3S, Application of 2-(4-(tert-Butyl)phenoxy)acetic acid.
Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia