Topological descriptors in modeling the HIV inhibitory activity of 2-aryl-3-pyridyl-thiazolidin-4-ones.
The HIV-1 RT inhibitory activity of 2-(2,6-dihalophenyl)-3-(substituted pyridin-2-yl)-thiazolidin-4-ones has been analyzed with different topological descriptors obtained from DRAGON software. Here, simple topological descriptors (TOPO), Galvez topological charge indices (GVZ) and 2D autocorrelation descriptors (2DAUTO) have been found to yield good predictive models for the activity of these compounds. The correlations obtained from the TOPO class descriptors suggest that less extended or compact saturated structural templates would be better for the activity. The participating GVZ class descriptors suggest that they have same degree of influence on the activity. In 2DAUTO class, the large participation of descriptors of lags seven and three indicate the association of activity information with the seven and three centered structural fragments of these compounds. The physicochemical weighting components of these descriptors suggest homogeneous influence of mass, volume, electronegativity and/ or polarizability on the activity.
Prabhakar
Y S
YS
Division of Medicinal and Process Chemistry, Central Drug Research Institute, Lucknow-226 001(U.P), India.
Rawal
R K
RK
Gupta
M K
MK
Solomon
V Raja
VR
Katti
S B
SB
D019380:Anti-HIV Agents / Q000737:chemistry / Q000494:pharmacology*; D020650:Combinatorial Chemistry Techniques / Q000379:methods*; D017320:HIV Protease Inhibitors / Q000737:chemistry / Q000494:pharmacology*; D054303:HIV Reverse Transcriptase / Q000037:antagonists & inhibitors; D015497:HIV-1 / Q000187:drug effects* / Q000502:physiology; D008826:Microbial Sensitivity Tests; D011725:Pyridines / Q000737:chemistry / Q000494:pharmacology*; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis; D018894:Reverse Transcriptase Inhibitors / Q000737:chemistry / Q000494:pharmacology*; D045162:Thiazolidinediones / Q000737:chemistry / Q000494:pharmacology*
D019380:Anti-HIV Agents; D017320:HIV Protease Inhibitors; D011725:Pyridines; D018894:Reverse Transcriptase Inhibitors; D045162:Thiazolidinediones; D054303:HIV Reverse Transcriptase