Theoretical design of novel antimalarial agents against P. falciparum strain, Dd2 through the QSAR modeling of synthesized 2'-substituted triclosan derivatives.
作者： Zakari Ya'u Ibrahim , Adamu Uzairu , Gideon Shallangwa , Stephen Abechi , None
DOI: 10.1016/J.HELIYON.2020.E05032
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摘要: Abstract In an attempt to design compounds with higher antimalarial activities, quantitative structure-activity relationship (QSAR) technique was utilized in the development of a molecular model for some synthesized 2′-substituted triclosan derivatives through hybrid GA-MLR method. The found have excellent statistical parameters (R2 = 0.8919, R2Adj 0.8728, LOF 0.2563). descriptors mean effect (MF) revealed BCUTw-1l, which increases increase weight, be most contributive activity. Consequently, compound 3, highest activities (pEC50 6.9586) deployed as template. weight template increasing substitutions its atoms at several positions heavier atoms/groups descriptor (BCUTw-1l) value. Twelves (12) theoretical were designed where six better activity than active compound, 3L 7.930) that
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