Topological descriptors in modeling malonyl coenzyme A decarboxylase inhibitory activity: N-Alkyl-N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropylphenyl)amide derivatives.
The malonyl-CoA decarboxylase (MCD) inhibition activity of derivatives of N-alkyl-N-(1,1,1,3,3,3-hexafluoro-2-hydroxypropylphenyl)amide has been analyzed through combinatorial protocol in multiple linear regression (CP-MLR) using different topological descriptors obtained from Dragon software for the energy minimized 3D-structures of these molecules. Among the topological descriptor classes considered in the study, the MCD inhibition activity is correlated with simple topological descriptors (TOPO) and 2D-autocorrelation descriptors (2DAUTO). The complementary information contents having neighborhood symmetry of 2-order, CIC2 from the TOPO class, the Geary autocorrelations-lag 8, weighted by atomic Sanderson electronegativities, GATS8e and the Moran autocorrelations-lag 6, weighted by atomic Sanderson electronegativities, MATS6e both from 2DAUTO class have contributed significantly in the development of a statistical significant model.
Singh
P
P
Department of Chemistry, S.K. Government College, Sikar 332 001, India. psingh_sikar@rediffmail.com
Kumar
R
R
Sharma
B K
BK
Prabhakar
Y S
YS
D000814:Aniline Compounds / Q000138:chemical synthesis* / Q000494:pharmacology; D002262:Carboxy-Lyases / Q000037:antagonists & inhibitors*; D003198:Computer Simulation; D006801:Humans; D008316:Malonyl Coenzyme A; D008958:Models, Molecular; D012984:Software
D000814:Aniline Compounds; D008316:Malonyl Coenzyme A; D002262:Carboxy-Lyases; C021532:malonyl-CoA decarboxylase