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Adhikari N.,Natural Science Laboratory | Maiti M.K.,Natural Science Laboratory | Jha T.,Natural Science Laboratory
European Journal of Medicinal Chemistry | Year: 2010

5-Hydroxytryptamine, a neurotransmitter released by 5-HT neurons in raphe nuclei and 5-HT1A 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. Electrophilic attack at atom number 21 may be unfavourable but nucleophilic attack at atom numbers 8 and 14 may be beneficial for % 5-HT1A inhibition. © 2009 Elsevier Masson SAS. All rights reserved. Source


Adhikari N.,Natural Science Laboratory | Maiti M.K.,Natural Science Laboratory | Jha T.,Natural Science Laboratory
Bioorganic and Medicinal Chemistry Letters | Year: 2010

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 88.50% and 82.90%, respectively. Amoebicidal activity may increase when Wang-Ford charges at atom numbers 6 and 12 have large positive values. Number of six-membered ring and sum of Kier-Hall electrotopological states may also increase amoebicidal activity when these have large positive values. Increasing value of rotatable bond fraction, approximate surface area and mean atomic polarizability scaled on carbon atom may be detrimental for antiamoebic activity. Decrease in values of electrostatic potential charges at atom numbers 1 and 12 may be conducive for activity. Electrophilic attacks may be favourable at these positions. © 2010 Elsevier Ltd. All rights reserved. Source


Halder A.K.,Natural Science Laboratory | Adhikary N.,Natural Science Laboratory | Maity M.K.,Natural Science Laboratory | Jha T.,Natural Science Laboratory
European Journal of Medicinal Chemistry | Year: 2010

Based on our earlier QSAR study, a series of 1, 5-N,N′-substituted-2-(substituted naphthalenesulphonyl) glutamamides were synthesized as possible anticancer agents. Anticancer activities of these synthesized compounds were evaluated in vivo on Swiss Albino mice against Ehrlich Ascites Carcinoma (EAC) cells where inhibitions of tumor cell and tumor weight were considered as biological activity parameters. A comparative QSAR study was done with a set of descriptors and logarithm of tumor cell inhibition. The result shows the importance of topological parameters like ETSA and RTSA indices as well as electronic parameter like Wang-Ford charges of different atoms. Electrophilic attack at atom number 5 and increased number of chlorine atom may be favorable whereas presence of methoxy group at the atom number 8 in naphthalene ring may be detrimental to the activity. © 2010 Elsevier Masson SAS. All rights reserved. Source

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