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.
Amastigote, chalcones, leishmaniasis, QSAR, promastigote
IMAN, MARYAM; DAVOOD, ASGHAR; and BANAROUEI, NASIM
"QSAR study of chalcone derivatives as anti-Leishmania agents,"
Turkish Journal of Chemistry: Vol. 38:
5, Article 4.
Available at: https://journals.tubitak.gov.tr/chem/vol38/iss5/4