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2009 | 7 | 4 | 909-922
Article title

CP-MLR directed QSAR study of carbonic anhydrase inhibitors: sulfonamide and sulfamate inhibitors

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EN
Abstracts
EN
The inhibition activities of sulfonamide and sulfamate derivatives for human carbonic anhydrases have been quantitatively analyzed using DRAGON descriptors. QSAR models have been obtained through combinatorial protocol-multiple linear regression (CP-MLR) computational procedure. For the hCA I inhibition activity, a higher value of information content index of the 1-order neighborhood symmetry (IC1) and a lower value of the Moran autocorrelations, MATS2v and MATS1p, along with a lower number of sulfur atoms in a molecular structure (nRSR) is beneficial to the activity. A higher number of 5-membered rings (nR05), a bigger distance between nitrogen and sulfur T(N..S), and a higher value of van der Waals volume weighted descriptor (GATS6v), are helpful to improve the hCA II inhibition activity. For the inhibition of hpCA, a lower value of the descriptors Jhetv and PW5, and higher values of the eigenvalue sum from Z weighted distance matrix, SEigZ, the Moran autocorrelation of lag 8 weighted by atomic van der Waals volumes, MATS8v and the Moran autocorrelation of lag 4 weighted by atomic Sanderson electronegativities, MATS4e are favorable. The derived significant models in such descriptors may further be used to synthesize new potential compounds and to decipher the mode of their actions at molecular level. [...]
Publisher

Journal
Year
Volume
7
Issue
4
Pages
909-922
Physical description
Dates
published
1 - 12 - 2009
online
6 - 10 - 2009
Contributors
author
  • Department of Chemistry, S.K. Government College, Sikar, 332 001, India
  • Department of Chemistry, S.K. Government College, Sikar, 332 001, India
author
  • Department of Chemistry, S.K. Government College, Sikar, 332 001, India
  • Department of Engineering Chemistry, Sobhasaria Engineering College, Sikar, 332 021, India, susheela_13@yahoo.co.in
  • Medicinal and Process Chemistry Division, Central Drug Research Institute, Lucknow, 226 001, India
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_2478_s11532-009-0073-4
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