title: Exploring QSARs of some benzenesulfonamides incorporating cyanoacrylamide moieties as a carbonic anhydrase inhibitors (specifically against tumor-associated isoforms IX and XII).
abstract: Benzenesulfonamides incorporating cyanoacrylamide moieties with activity against tumour-associated human (h) isoforms hCA IX and XII (which are validated antitumor targets) were investigated for their quantitative structural activity relationships (QSAR). Multiple linear regression analysis was used to develop model relationships between molecular descriptors and inhibition constants (Ki). The molecular geometry optimization were performed on all molecules at DFT-B3LYP/6-311++G(d,p) level. Over 1250 molecular descriptors were calculated using Gaussian 09, Hyperchem and EDRAGON programs. Multiple linear regression equations have been developed and validated using leave-one-out cross-validated technique. The derived QSAR models are found to be statistically significant and show good predictive ability.
authors.affiliation: Department of Pharmaceutical Chemistry, College of Pharmacy, Salman Bin Abdulaziz University , Alkharj , Saudi Arabia .
authors.forename: Ahmed M
authors.initials: AM
authors.lastname: Alafeefy
authors.forename: Hatem A
authors.initials: HA
authors.lastname: Abdel-Aziz
authors.forename: F
authors.initials: F
authors.lastname: Carta
authors.forename: Claudiu T
authors.initials: CT
authors.lastname: Supuran
authors.forename: Shilendra K
authors.initials: SK
authors.lastname: Pathak
authors.forename: Onkar
authors.initials: O
authors.lastname: Prasad
authors.forename: Leena
authors.initials: L
authors.lastname: Sinha
mesh_terms: D000178:Acrylamides / Q000737:chemistry*; D001554:Benzene / Q000737:chemistry*; D002257:Carbonic Anhydrase Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D009369:Neoplasms / Q000201:enzymology; D021281:Quantitative Structure-Activity Relationship; D013449:Sulfonamides / Q000737:chemistry* / Q000494:pharmacology*
chemical_list: D000178:Acrylamides; D002257:Carbonic Anhydrase Inhibitors; D013449:Sulfonamides; D001554:Benzene
keywords: Benzenesulfonamides derivatives; DFT; MLR; QSAR descriptors; carbonic anhydrase isoforms hCA IX and XII