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Pharmacophore Modelling, Atom- and Field-based 3D QSAR Studies of Cytotoxic Acridones Derivatives | Abstract

Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

ISSN: 0975-413X

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Abstract

Pharmacophore Modelling, Atom- and Field-based 3D QSAR Studies of Cytotoxic Acridones Derivatives

Author(s): G. Deepak Reddy, Y. Rajesh Babu, B. S. Sastry and V. V. S. R. Prasad

In the current investigations, we have identified an efficient pharmacophore from a set of 38 acridones that are earlier proved to possess moderate to high cytotoxic activity against HL-60 cancer cells. We have deployed two diverged QSAR analyses such as Atom-based and Field-based QSAR techniques by employing Partial Least Square regression analysis in order to elucidate the structural insights of acridones. Identified pharmacophoric features such as one hydrogen bond acceptor, one hydrophobic region, three aromatic rings i.e, AHRRR. Regression analyses of Atom-based 3D-QSAR models resulted with regression coefficients ofr2 of 0.98 and q2 of 0.74, and Pearson-R of 0.92. Gaussian-based 3D QSAR studies revealed that larger alkyl group along with Nitrogen atom of secondary amine at N10-position and carbonyl oxygen of acridone nucleus as favourable regions for the cytotoxic activity. Regression scores of Gaussian-based QSAR model showed that regression coefficients ofr2 of 0.92 and q2 of 0.68, and Pearson-R of 0.84


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