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QSAR study of chalcone derivatives as anti-Leishmania agents

2014; Scientific and Technological Research Council of Turkey (TUBITAK); Volume: 38; Linguagem: Inglês

10.3906/kim-1307-33

1303-6130

Maryam Iman, Asghar Davood, Nasimossadat Banarouei,

Computational Drug Discovery Methods

Quantitative structure activity relationship analyses were used to identify the ideal physicochemical characteristics of potential chalcone derivatives as anti-Leishmania agents. The HyperChem program was used to build chalcone structures and to perform conformational analyses through the semiempirical method followed by the PM3 force field. Dragon calculated a large number of molecular descriptors. Multilinear regression was used for quantitative structure activity relationship modeling. Based on our computational studies, 4 descriptors, SEigv, RDF125v, RDF055u, and O-058, can affect the activity of chalcone derivatives.