QSAR study of chalcone derivatives as anti-Leishmania agents

Authors

MARYAM IMAN
ASGHAR DAVOOD
NASIM BANAROUEI

DOI

10.3906/kim-1307-33

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

First Page

716

Last Page

724

Recommended Citation

IMAN, MARYAM; DAVOOD, ASGHAR; and BANAROUEI, NASIM (2014) "QSAR study of chalcone derivatives as anti-Leishmania agents," Turkish Journal of Chemistry: Vol. 38: No. 5, Article 4. https://doi.org/10.3906/kim-1307-33
Available at: https://journals.tubitak.gov.tr/chem/vol38/iss5/4