Modelling the Inhibition Activity on Carbonic Anhydrase I of Some Substituted Thiadiazole- and Thiadiazoline- Disulfonamides: Integration of Structure Information
نویسندگان
چکیده
A structure-activity relationships based on an original molecular descriptors family method has been developed and applied on a sample of substituted 1,3,4thiadiazoleand 1,3,4-thiadiazoline-disulfonamides. Forty compounds were studied for their inhibition activity on carbonic anhydrase I. The molecular descriptors family was generated based on complex information obtained from compounds structure. The structure-activity relationships models were built using the generated descriptors. Significant models with best performances in estimation were identified. The prediction abilities of two multivariate models were analyzed, and the correlation coefficients were compared with the correlation coefficients obtained by previously reported models. The results revealed that the molecular descriptors family on structure-activity relationships is a useful approach in characterization of inhibition activity on carbonic anhydrase I of studied substituted 1,3,4-thiadiazoleand 1,3,4-thiadiazolinedisulfonamides.
منابع مشابه
Thiadiazoline- Disulfonamides
The relationship between structure and inhibition activity on carbonic anhydrase I of a set of forty substituted 1,3,4-thiadiazoleand 1,3,4-thiadiazoline-disulfonamides has been investigated by using the Molecular Descriptors Family method. The molecular descriptors family has been generated starting with the information obtained from the compounds structure and the descriptors were calculated....
متن کاملRev Electron Biomed / Electron J Biomed 2006;2:22-33. Jantschi et al. INHIBITORY ACTIVITY ON CARBONIC ANHYDRASE IV...
Purpose: To analyze the relationships between inhibitory activities on carbonic anhydrase IV and structures of substituted 1,3,4thiadiazole and 1,3,4-thiadiazoline disulfonamide through integration of compounds complex structure information by the use of Molecular Descriptors Family. Method: A number of forty compounds were used to generate and compute the molecular descriptors family and to bu...
متن کاملIn vitro inhibition effects of some new sulfonamide inhibitors on human carbonic anhydrase I and II.
A new series of aromatic and heterocyclic sulfonamides, including six new derivatives, 2-(3-cyclohexene-1-carbamido)-1,3,4-thiadiazole-5-sulfonamide (CCTS), 4-(3-cyclohexene-1-carbamido) methyl-benzenesulfonamide (CCBS), 2-(9-octadecenoylamido)-1,3,4-thiadiazole-5-sulfonamide (ODTS), 2-(4,7,10-trioxa-tetradecanoylamido)-1,3,4-thiadiazole-5-sulfonamide (TDTS), 2-(coumarine-3-carbamido)-1,3,4-thi...
متن کاملQuantitative Structure - Activity Relationships Study of Carbonic Anhydrase Inhibitors Using Logistic Regression Model
Binary Logistic Regression (BLR) has been developed as non-linear models to establish quantitative structure- activity relationships (QSAR) between structural descriptors and biochemical activity of carbonic anhydrase inhibitors. Using a training set consisted of 21 compounds with known ki values, the model was trained and tested to solve two-class problems as active or inactive on the basi...
متن کاملHomology modeling and QSAR analysis of 1,3,4-thiadiazole and 1,3,4-triazole derivatives as carbonic anhydrase inhibitors.
Carbonic anhydrase (CA) inhibitors are very interesting target for designing anticancer (hypoxic) and antiglaucoma drugs. In the present study, a 3D homology modeling of human carbonic anhydrase-IX (hCA-IX) isozyme, based upon the crystal structure of murine CA-XIVA (PDB CODE 1RJ5) was performed, as no experimental 3D structures are available. A homology model of hCA-IX was developed and valida...
متن کامل