Chemometric modeling of 5-Phenylthiophenecarboxylic acid derivatives as anti-rheumatic agents.

Arthritis involves joint inflammation, synovial proliferation and damage of cartilage. Interleukin-1 undergoes acute and chronic inflammatory mechanisms of arthritis. Non-steroidal anti-inflammatory drugs can produce symptomatic relief but cannot act through mechanisms of arthritis.

Exploring structural requirements of 1-N-substituted thiocarbamoyl-3-phenyl-2-pyrazolines as antiamoebic agents using comparative QSAR modelling.

Amoebiasis is a potentially lethal disease and causes 70,000 deaths per year. To find structural requirements for more active antiamoebic agents than metronidazole, comparative QSAR modelling was done on thirty 1-N-substituted thiocarbamoyl-3-phenyl-2-pyrazolines. The best model was obtained by using PLS technique with R(A)(2) and R(CV)(2) value of 88.

Predictive comparative QSAR modelling of (phenylpiperazinyl-alkyl) oxindoles as selective 5-HT1A antagonists by stepwise regression, PCRA, FA-MLR and PLS techniques.

5-Hydroxytryptamine, a neurotransmitter released by 5-HT neurons in raphe nuclei and 5-HT(1A) receptors are involved in the pain mechanism of migraine, prevention of postpartum haemorrhage, CNS effects like sleep, anxiety and thermoregulation. Comparative QSAR study was done on thirtytwo (phenylpiperazinyl-alkyl) oxindoles using stepwise regression, PCRA, FA-MLR and PLS techniques to find structurally significant models. ETSA indices at atom numbers 19, 20 and 22, RTSA indices at atom numbers 6, 10 and 20, charge at atom number 19 and presence of chlorine at the atom number 6 may be conducive for the receptor inhibition.