QSAR MODELING OF ANTIMICROBIAL ACTIVITY WITH SOME NOVEL 1,2,4TRIAZOLE DERIVATIVES, COMPARISON WITH EXPERIMENTAL STUDY

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ROSTAMI ZAHRA; AMINI MANESH ABBAS; SAMIE LEILA

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Journal: Iranian Journal of Mathematical Chemistry Year:2013 | Volume:4 | Issue:1 Page(s): 91-109

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Title

QSAR MODELING OF ANTIMICROBIAL ACTIVITY WITH SOME NOVEL 1,2,4TRIAZOLE DERIVATIVES, COMPARISON WITH EXPERIMENTAL STUDY

Author(s)

ROSTAMI ZAHRA | AMINI MANESH ABBAS | SAMIE LEILA | Issue Writer Certificate

Keywords

QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPQ2

MULTIPLE LINEAR REGRESSIONQ2

ANTIMICROBIAL ACTIVITYQ2

1Q2

2Q2

4-TRIAZOLE DERIVATIVESQ2

Abstract

Our study performed upon an extended series of 28 compounds of 1,2,4-TRIAZOLE DERIVATIVES that demonstrate substantial in vitro antimicrobial activities by serial plate dilution method, using QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP (QSAR) methods that imply analysis of correlations and MULTIPLE LINEAR REGRESSION (MLR); a significant collection of molecular descriptors was used e.g., Edge adjacency indices, GETAWAY , 3D-MoRSE , Burden eigenvalues and Constitutional descriptors. The obtained multi-parametric models when a different class of molecular descriptors was used led to three correlation coefficients closed to 0.900, 0.896 and 0.901 respectively. Results indicated this is no significant statistical differences between calculated activities of these compounds with laboratory methods thus, the obtained models allowed us to predict ANTIMICROBIAL ACTIVITY of substituted 1,2,4-TRIAZOLE DERIVATIVES.

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APA: Copy

ROSTAMI, ZAHRA, AMINI MANESH, ABBAS, & SAMIE, LEILA. (2013). QSAR MODELING OF ANTIMICROBIAL ACTIVITY WITH SOME NOVEL 1,2,4TRIAZOLE DERIVATIVES, COMPARISON WITH EXPERIMENTAL STUDY. IRANIAN JOURNAL OF MATHEMATICAL CHEMISTRY, 4(1), 91-109. SID. https://sid.ir/paper/205633/en

Vancouver: Copy

ROSTAMI ZAHRA, AMINI MANESH ABBAS, SAMIE LEILA. QSAR MODELING OF ANTIMICROBIAL ACTIVITY WITH SOME NOVEL 1,2,4TRIAZOLE DERIVATIVES, COMPARISON WITH EXPERIMENTAL STUDY. IRANIAN JOURNAL OF MATHEMATICAL CHEMISTRY[Internet]. 2013;4(1):91-109. Available from: https://sid.ir/paper/205633/en

IEEE: Copy

ZAHRA ROSTAMI, ABBAS AMINI MANESH, and LEILA SAMIE, “QSAR MODELING OF ANTIMICROBIAL ACTIVITY WITH SOME NOVEL 1,2,4TRIAZOLE DERIVATIVES, COMPARISON WITH EXPERIMENTAL STUDY,” IRANIAN JOURNAL OF MATHEMATICAL CHEMISTRY, vol. 4, no. 1, pp. 91–109, 2013, [Online]. Available: https://sid.ir/paper/205633/en

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