10.6084/m9.figshare.5772336.v1
Chandrajit Dohutia
Chandrajit
Dohutia
Dipak Chetia
Dipak
Chetia
Kabita Gogoi
Kabita
Gogoi
Dibya Ranjan Bhattacharyya
Dibya Ranjan
Bhattacharyya
Kishore Sarma
Kishore
Sarma
Molecular docking, synthesis and in vitro antimalarial evaluation of certain novel curcumin analogues
SciELO journals
2018
Curcumin/synthesis
Curcumin/antimalarial activity
Curcumin/Knoevenagel condensates
PfATP6
Malaria
Docking
In vitro
ADME/Tox.
2018-01-10 05:54:58
Dataset
https://scielo.figshare.com/articles/dataset/Molecular_docking_synthesis_and_in_vitro_antimalarial_evaluation_of_certain_novel_curcumin_analogues/5772336
<div><p>ABSTRACT The receptor protein PfATP6 has been identified as the common target of artemisinin and curcumin. The work was initiated to assess the antimalarial activity of six curcumin derivatives based on their binding affinities and correlating the in silico docking outcome with in vitro antimalarial screening results. A ligand library of thirty two Knoevenagel condensates of curcumin were designed and docked against PfATP6 protein and six compounds with the best binding scores were synthesized and screened for their antimalarial activity against the sensitive 3D7 strain of Plasmodium falciparum. ADME/Tox, pharmacokinetic and pharmacodynamic profiles of the designed compounds were analyzed and reported. 4-FB was found to have similar binding energy to the standard artemisinin (-6.75 and -6.73 respectively) while 4-MB, 3-HB, 2-HB, B, 4-NB displayed better binding energy than curcumin (-5.95, -5.89, -5.68, -5.35, -5.29 and -5.25 respectively). At a dose of 50 µg/mL all the six compounds showed 100% schizont inhibition while at 5µg/ml, five showed more than 75% inhibition and better results than curcumin. 4-FB showed the best activity with 97.8% schizonticidal activity. The in vitro results superimpose the results obtained from the in silico study thereby encouraging development of promising curcumin leads in the battle against malaria.</p></div>