QSAR STUDY TO PREDICT ANTI-AMOEBIC ACTIVITIES OF PYRAZOLINE AND DIOXAZOLE DERIVATIVES WITH THE HELP OF PM5-BASED DESCRIPTORS
AbstractIn quest of better anti-amoebic agents, quantitative structure-activity relationship (QSAR) studies were performed on a series of pyrazoline & dioxazoles derivatives with the help of PM5 calculations and geometry optimizations using CAChe software. Multiple Linear Regression (MLR) analysis was performed to derive QSAR models using the descriptors, molecular weight (MW), conformation minimum energy (ɛ), HOMO energy (eHOMO), shape index, basic kappa second order (k2), absolute hardness (h), electronegativity (c), electrophilicity index (ω), molar volume (MV), molar refractivity (MR), LogP (LP), parachor (Pc) and solvent accessibility surface area (SASA). The QSAR models equations of anti-amoebic agents have been developed by using maximum of seven descriptors, in which conformation minimum energy, shape index, molar volume and parchor were present have good predictive powers of correlation coefficients. These models can successfully predict the anti-amoebic activity of any newly discovered pyrazoline and dioxazole derivatives which can later be tested in laboratory
Article Information
46
3249-3258
987KB
1668
English
IJPSR
Anil K. Srivastava* and Ratna Gupta
Department of Chemistry, M.L.K. (P.G.) College, Balrampur, Uttar Pradesh, India
dranilkmsri@rediffmail.com
29 May, 2012
11 July, 2012
19 August, 2012
http://dx.doi.org/10.13040/IJPSR.0975-8232.3(9).3249-58
01 September, 2012
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