Bareilly College

About: Bareilly College is a based out in . It is known for research contribution in the topics: Quantitative structure–activity relationship & Population. The organization has 171 authors who have published 214 publications receiving 2127 citations.

3D-QSAR CoMFA studies on sulfonamide inhibitors of the Rv3588c β-carbonic anhydrase from Mycobacterium tuberculosis and design of not yet synthesized new molecules

Abstract: The human pathogen Mycobacterium tuberculosis contains three β-carbonic anhydrases (CAs, EC 4.2.1.1) in its genome. Inhibition of some of these CAs was shown to modulate the growth of M. tuberculosis. 3D-QSAR Comparative molecular field analyses (CoMFA) were carried out on inhibitors of the enzyme Rv3588c (also denominated mtCA 2). A series of sulfonamides known to inhibit mtCA 2, including some diazenylbenzenesulfonamides, was considered in our study. The predictive ability of the model was assessed using a test set of seven compounds. The best model has demonstrated a good fit having predictive r2 value of 0.93 and cross-validated coefficient q2 value as 0.88 in tripos CoMFA region. Our results indicate that the steric and electrostatic factors play a significant role in mtCA 2 inhibition for the investigated compounds. We proposed nine new not yet synthesized mtCA 2 inhibitors, all of them probably with significantly improved anti-Rv3588c inhibitory activity.

Atomic softness-based QSAR study of testosterone

Abstract: Ionization potential of an atom in a molecule, electron affinity of an atom in a molecule, and quantum chemical descriptor atomic softness values En‡-based quantitative structure–activity relationship (QSAR) study of testosterone derivatives have been done with the help of PM3 calculations on WinMOPAC 7.21 software. The 3D modeling and geometry optimization of all the compounds have been done with the help of PCMODEL software. The biological activities of testosterone derivatives have been taken from literature. The predicted values of biological activity with the help of multiple linear regression (MLR) analysis is very close to observed biological activity. The cross-validation coefficient and correlation coefficient also indicate that the QSAR model is valuable. Regression analysis shows a very good relationship with biological activity and En‡ values. With the help of these values, prediction of the biological activity of any unknown compound is possible. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005

Analytical Potentialities of Thiosemicarbazones and Semicarbazones

Abstract: Thiosemicarbazones (TSC) and semicarbazones (SC) are a class of compounds obtained by condensing thiosemicarbazide or semicarbazide with suitable aldehydes or ketones. The active grouping for chelation is shown in Structure I. Thiosemicarbazones (TSC) and semicarbazones (SC) are a class of compounds obtained by condensing thiosemicarbazide or semicarbazide with suitable aldehydes or ketones. The active grouping for chelation is shown in Structure I.

QSAR study of estrogens with the help of PM3‐based descriptors

Abstract: Quantum chemical descriptors (∈ H O M O , ∈ L U M O , absolute hardness, global softness, chemical potential, and electronegativity) and energy descriptors (Q m i n , ΔH 0 f , E T , and E E ) based QSAR study of estrogen derivatives was made with the help of PM3 calculations on WinMOPAC 7.21 software. The observed RBA values of estrogens were taken from the literature. QSAR models were made using different quantum chemical and energy descriptors with the help of multiple linear regression analysis. Regression models indicate that absolute hardness in combination with different energy descriptors provide better correlation between observed relative binding affinity (RBA) and predicted relative binding affinity (PA). Regression models for other quantum chemical descriptors with energy descriptors are not as clear as in the case of absolute hardness. Hardness provides a better picture due to the maximum hardness principle and can be used as a QSAR model for predicting the biological activity of any compound.

In Vitro Anti-oxidant Effect of Vitamin E on Oxidative Stress Induced due to Pesticides in Rat Erythrocytes

Abstract: An attempt was made to study the antioxidant property of vitamin E in endosulfan and chlorpyrifos toxicity. Erythrocytes were collected from healthy rats and exposed to 1 ppm endosulfan and chlorpyrifos pesticides individually and also along with vitamin E treatment. Results showed that endosulfan was more toxic in comparison of chlorpyrifos. Activities of superoxide dismutase and catalase were significantly decreased, while lipid peroxidation and glutathione-S-transfarase were increased in comparison to the control values. The results of the present study suggest that vitamin E acts as an effective antioxidant for endosulfan and chlorpyrifos pesticide toxicity, in reducing oxidative stress burden.