Lab and computer tests of new chemical compounds made from a natural plant extract for fighting malaria

Compound 4 demonstrated promising in vitro activity against the W2 strain of Plasmodium falciparum with an IC50 of 4.8 ± 0.32 μM.

• The semisynthesis of eight new 1,4-disubstituted 1,2,3-triazole derivatives was achieved from N,N-dimethyltryptamine.
• Compound 1 exhibited low in vitro activity against P. falciparum, with an IC50 of 288.4 ± 28.53 μM.
• In silico studies indicated that all derivatives had more favorable binding energy values compared to compound 1.
• Compound 7 showed a binding energy of -9.8 kcal/mol, which is significantly better than the crystallographic ligand value of -6.9 kcal/mol.
• The findings suggest that structural modifications of the compounds may enhance their antimalarial activity.

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