Antimalarial activity: A QSAR modeling using CODESSA PRO software

作者：Katritzky AR^*; Kulshyn OV; Stoyanova Slavova I; Dobehev DA; Kuanar M; Fara DC; Karelson M

来源：Bioorganic & Medicinal Chemistry, 2006, 14(7): 2333-2357.

DOI：10.1016/j.bmc.2005.11.015

• QSAR
• antimalarial activity
• CODESSA-PRO
• multilinear regression

A quantitative structure-activity relationship (QSAR) modeling of the antimalarial activity of two diverse sets of compounds for each of two strains D6 and NF54 of Plasmodium falciparum is presented. The molecular structural features of compounds are presented by molecular descriptors (geometrical, topological, quantum mechanical, and electronic) calculated using the CODESSA PRO software. Satisfactory multilinear regression models were obtained for data sets of the D6 and NF54 strains, with R-2 = 0.84 and 0.89, respectively. The models were also satisfactorily validated internally. The descriptors involved in these equations were related to the mechanism of antimalarial protection.

• 出版日期2006-4-1