Title of article :
QSAR study of chalcone derivatives as anti-Leishmania agents
Author/Authors :
IMAN, Maryam baqiyatallah university of medical sciences - Chemical Injuries Research Center, ايران , DAVOOD, Asghar islamic azad university - Department of Medicinal Chemistry, ايران , BANAROUEI, Nasimossadat baqiyatallah university of medical sciences - Chemical Injuries Research Center, ايران
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
Journal title :
Turkish Journal of Chemistry
Journal title :
Turkish Journal of Chemistry
