Synthesis, molecular modelling studies of indolyl chalcone derivatives and their antimalarial activity evaluation
| Autor: | Deepak Singh Kapkoti, Harveer Singh Cheema, Feroz Khan, Rajendra Singh Bhakuni, Yogesh Kumar, Mahendra P. Darokar, Jyoti, Rashmi Gaur |
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| Rok vydání: | 2019 |
| Předmět: |
Models
Molecular Quantitative structure–activity relationship Chalcone animal structures Stereochemistry Phytochemicals Plasmodium falciparum Quantitative Structure-Activity Relationship Plant Science 01 natural sciences Biochemistry Analytical Chemistry chemistry.chemical_compound Antimalarials Chalcones parasitic diseases biology 010405 organic chemistry Chemistry Organic Chemistry biology.organism_classification In vitro 0104 chemical sciences Molecular Docking Simulation 010404 medicinal & biomolecular chemistry embryonic structures |
| DOI: | 10.6084/m9.figshare.11316467 |
| Popis: | Twenty one chalcone derivatives were synthesized using Claisen-Schmidt condensation, their antimalarial activity against Plasmodium falciparum was determined and quantitative structure���activity relationship (QSAR) was developed. Condensation of substituted acetophenones with various aromatic aldehydes at room temperature gave chalcones in 75���96% yield. Chalcones are secondary metabolites of terrestrial plants, precursors for the biosynthesis of flavonoids and exhibit various biological activities. Antiplasmodial IC50 (half-maximal inhibitory concentration) activity of a compound against malaria parasites in vitro provides a good first screen for identifying the antimalarial potential of the compound. The most active compound was Trans-3-(1H-indol-3-yl)-1-(2���-hydroxyphenyl)-2-propen-1-one (1b) with IC50 of 2.1 ��M/L. Molecular mechanism was explored through in silico docking & ADMET studies for the active compounds. |
| Databáze: | OpenAIRE |
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