Quantum theoretic QSAR of benzene derivatives: some enzyme inhibitors.
Our previously developed approach to the development of QSAR equations for benzene derivatives, originally for phenylalkylamine hallucinogens, has been applied to four new systems: sulfonamide inhibitors of the enzymes carbonic anhydrase, thrombin, trypsin, and Clostridium histolyticum collagenase. The novel features involve the energies and nodal orientations of pi-like orbitals, and an allowance for the symmetry of the benzene nucleus. The resulting equations give better fits, better predictivity and are more easily interpretable than those resulting from traditional QSAR methods.
Supuran
Claudiu T
CT
Università degli Studi, Laboratorio di Chimica Inorganica e Bioinorganica, Via Gino Capponi 7, 1-50121, Florence, Italy. claudiu.supuran@unifi.it
Clare
Brian W
BW
D001555:Benzene Derivatives / Q000737:chemistry* / Q000494:pharmacology*; D002257:Carbonic Anhydrase Inhibitors / Q000737:chemistry / Q000494:pharmacology; D002256:Carbonic Anhydrases / Q000378:metabolism; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D006801:Humans; D003012:Microbial Collagenase / Q000037:antagonists & inhibitors / Q000737:chemistry / Q000378:metabolism; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D013917:Thrombin / Q000037:antagonists & inhibitors / Q000378:metabolism; D019714:Tissue Inhibitor of Metalloproteinases / Q000737:chemistry / Q000494:pharmacology; D014357:Trypsin / Q000378:metabolism; D014361:Trypsin Inhibitors / Q000737:chemistry / Q000494:pharmacology
D001555:Benzene Derivatives; D002257:Carbonic Anhydrase Inhibitors; D004791:Enzyme Inhibitors; D019714:Tissue Inhibitor of Metalloproteinases; D014361:Trypsin Inhibitors; D014357:Trypsin; D013917:Thrombin; D003012:Microbial Collagenase; D002256:Carbonic Anhydrases