QSAR study of chalcone derivatives as anti-Leishmania agents

Authors : Maryam IMAN, Asghar DAVOOD, Nasimossadat BANAROUEI

Pages : 716-724

Doi:10.3906/kim-1307-33

View : 12 | Download : 7

Publication Date : 0000-00-00

Article Type : Research Paper

Abstract :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.
Keywords : Amastigote, chalcones, leishmaniasis, QSAR, promastigote