Department of Biophysics

G-protein coupled receptors like Bradykinin (BK) B1 represent a potential treatment route for chronic pain and inflammation. Quantitative structure activity relationship has been performed on a series of α-hydroxy amides as a novel class of bradykinin B1 selective antagonists, using different physicochemical parameters along with appropriate indicator variables. It has been found that physicochemical parameters such as connectivity indices 3χ, 4χ and 5χ, molecular weight, molar refractivity, density along with indicator variables are significantly correlated with activity. In this paper best results were obtained by using multiple regression analysis. Different models were generated with high values of R2 and low values of PRESS/SSY ratio. The significant equations were statistically tested by using leave one out (LOO) technique and cross validation methods.

Normal 0 Diabetes (type-2) is a chronic disorder affecting millions people all over the world. The disease is associated with long-term dysfunction, damage, and failure of various organs thus, affects almost every physiological system of the body. The chronic insulin resistance, progressive decline in β-cell function or increased rate of cell death results decreased insulin production and finally leads the disease. The sulfonylurea is known to regulate blood glucose homeostasis but have a characteristic profile of side effects. Some medicinal plant have showed hypoglycemic activities but the exact mechanism of action of these drugs at cellular level is yet not known and thus no better formulation of indigenous medicine could be developed till date for the treatment of type-2 diabetes. Therefore, the present study has been done to investigate the effect of the indigenous drugs, in-silico on the diabetic receptor, with a view to observe their effect on β-cell which could be helpful fo...

QSAR analysis on a series of 13 derivatives of 5-hydroxy-3-(2H)-pyridazinone as hepatitis C virus NS5B polymerase inhibitors was performed. The inhibitory activities of these compounds were found to increase with density (D), index of refractivity (Ior), surface tension (St), electronegativity (Xeq) and decrease with the balaben centric index (Bac), balaben distance connectivity index (J) and zero order connectivity (X 0) along with the indicator parameter. Excellent results were obtained from regression upon introduction of the indicator parameter. The results are critically discussed on the basis of regression data and cross validation technique.

One of the most prevalent disorders in the present society is depression. The development of treatments for this disorder, beginning with the tricyclic antidepressants and leading to the development of selective serotonin re-uptake inhibitors, has focused on compounds that block the function of the serotonin transporter (SERT). Quantitative structure-activity relationship has been performed on a series of lactam fused chroman derivatives as selective 5-HT transporters, using different physicochemical parameters along with appropriate indicator variables. It has been found that physicochemical parameters, such as connectivity indices 0 v and 2 v, molecular weight (MW), Parachor (Pc), Balaban index (J), Wiener index (W) along with indicator variables are significantly correlated with activity. In this paper best results were obtained by using multiple regression analysis. Different models were generated with high values of R 2 and low values of PRESS/SSY ratio. The significant equations were statistically tested by using leave one out (LOO) technique and crossvalidation methods.

QSAR studies were performed on a series of imidazole derivatives as novel Orl1 receptor antagonists. Imidazole derivatives have been analyzed in relation to their physicochemical and molecular properties. The activities of the compounds were found to be significantly correlated with the physicochemical parameters such as density (D), surface tension (St), index of refraction (Ior), balaban index (J) and partition coefficient (Log P). It was found that the presence of group at R 1 position was conducive for the inhibitory activity. The results are critically discussed on the basis of regression data and cross validation techniques. Poglani factor Q and the results of LOO (leave one out) method confirms the reliability and predictability of the proposed models.

QSAR Research Laboratory, Department of Chemistry, University of Allahabad, Allahabad-211 002. Uttar Pradesh, India E-mail : [email protected], [email protected], vi nay_ [email protected] Manuscript received 1 October 2010, accepted 4 October 2010 <strong>QSAR</strong> studies were performed on a series of off-target ion channel selective diltiazem sodium derivatives. Diltiazem sodium derivatives have been analyzed in relation to their physicochemical and molecular properties. The activities of the compounds were found to be significantly correlated with the physicochemical parameters such as <strong>MR</strong>, <strong>MW, Pc</strong>, <sup>0</sup>X, <sup>1</sup>X, <sup>2</sup>X, <sup>5</sup>X, and Xeq. It was found that the presence of group <strong>N H <sub>2</sub> </strong>at <strong>R<sub>1</sub></strong> position w...

QSAR studies were performed on a series of off-target ion channel selective diltiazem sodium derivatives. Diltiazem sodium derivatives have been analyzed in relation to their physicochemical and molecular properties. The activities of the compounds were found to be significantly correlated with the physicochemical parameters such as MR, MW, Pc, 'I, 1 x,, lx, 5x, and Xeq. It was found that the presence of group jN H 2 at R 1 position was conducive for the inhibitory activity. The results are critically discussed on the basis of regression data and cross validation techniques. Poglani factor Q and the results of LOO (leave one out) method confirmed the reliability and predictability of the proposed models and it may be concluded that sterically hindered, denser and polar groups will favour the inhibitory activity

QSAR studies were performed on a series of imidazole derivatives as novel Orl1 receptor antagonists. Imidazole derivatives have been analyzed in relation to their physicochemical and molecular properties. The activities of the compounds were found to be significantly correlated with the physicochemical parameters such as density (D), surface tension (St), index of refraction (Ior), balaban index (J) and partition coefficient (Log P). It was found that the presence of group at R 1 position was conducive for the inhibitory activity. The results are critically discussed on the basis of regression data and cross validation techniques. Poglani factor Q and the results of LOO (leave one out) method confirms the reliability and predictability of the proposed models.