Quantitative structure-activity relationship (QSAR) studies on a series of 1,3,4-thiadiazole-2-thione derivatives as tumor-associated carbonic anhydrase IX inhibitors.
A linear quantitative structure-activity relationship (QSAR) study that encodes various aspects of physicochemical, topological and electronic descriptors has been developed for a series of 1,3,4-thiadiazole-2-thione derivatives (1a-r and 2a-c). The carbonic anhydrase IX inhibitory activity of the candidates under study (1a-r and 2a-c) were correlated to the selected parameters using stepwise linear regression analyses to achieve the best QSAR model. Promising results were obtained with the employed tetra-parametric model indicating that the information approach used in the present investigation is quite useful for modeling carbonic anhydrase IX inhibitors.
Abdel-Hamid
Mohammed K
MK
Department of Medicinal Chemistry, Faculty of Pharmacy, Assiut University, Assiut, 71526, Egypt.
Abdel-Hafez
Atef A
AA
El-Koussi
Nawal A
NA
Mahfouz
Nadia M
NM
D000465:Algorithms; D000951:Antigens, Neoplasm / Q000378:metabolism*; D014408:Biomarkers, Tumor; D000071231:Carbonic Anhydrase IX; D002257:Carbonic Anhydrase Inhibitors / Q000737:chemistry* / Q000494:pharmacology* / Q000627:therapeutic use; D002256:Carbonic Anhydrases / Q000378:metabolism*; D006801:Humans; D020128:Inhibitory Concentration 50; D016014:Linear Models; D015394:Molecular Structure; D009369:Neoplasms / Q000188:drug therapy* / Q000201:enzymology* / Q000378:metabolism / Q000473:pathology; D021281:Quantitative Structure-Activity Relationship; D013830:Thiadiazoles / Q000737:chemistry / Q000494:pharmacology / Q000627:therapeutic use*; D013871:Thiones / Q000737:chemistry / Q000494:pharmacology / Q000627:therapeutic use*
C525715:1,3,4-thiadiazole-2-thione; D000951:Antigens, Neoplasm; D014408:Biomarkers, Tumor; D002257:Carbonic Anhydrase Inhibitors; D013830:Thiadiazoles; D013871:Thiones; C089226:CA9 protein, human; D000071231:Carbonic Anhydrase IX; D002256:Carbonic Anhydrases