02387nas a2200277   4500008004100000022001400041245015700055210006900212260008600281300001200367490000700379520129800386653002201684653002301706653003801729653003301767100002201800700002301822700002101845700002301866700002501889700002201914700002701936700002201963856012401985       2016                        eng d  a0739-110200aMolecular interaction of selected phytochemicals under the charged environment of Plasmodium falciparum chloroquine resistance transporter (PfCRT) model0 aMolecular interaction of selected phytochemicals under the charg  a530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USAbTAYLOR & FRANCIS INCcFEB  a290-3030 v343 a<p>Phytochemicals of Catharanthus roseus Linn. and Tylophora indica have been known for their inhibition of malarial parasite, Plasmodium falciparum in cell culture. Resistance to chloroquine (CQ), a widely used antimalarial drug, is due to the CQ resistance transporter (CRT) system. The present study deals with computational modeling of Plasmodium falciparum chloroquine resistance transporter (PfCRT) protein and development of charged environment to mimic a condition of resistance. The model of PfCRT was developed using Protein homology/analogy engine (PHYRE ver 0.2) and was validated based on the results obtained using PSI-PRED. Subsequently, molecular interactions of selected phytochemicals extracted from C. roseus Linn. and T. indica were studied using multiple-iterated genetic algorithm-based docking protocol in order to investigate the translocation of these legends across the PfCRT protein. Further, molecular dynamics studies exhibiting interaction energy estimates of these compounds within the active site of the protein showed that compounds are more selective toward PfCRT. Clusters of conformations with the free energy of binding were estimated which clearly demonstrated the potential channel and by this means the translocation across the PfCRT is anticipated.</p>10ahomology modeling10amolecular dynamics10aPlasmodium falciparum chloroquine10aresistance transporter model1 aPatel, Saumya, K.1 aKhedkar, Vijay, M.1 aJha, Prakash, C.1 aJasrai, Yogesh, T.1 aPandya, Himanshu, A.1 aGeorge, Linz-Buoy1 aHighland, Hyacinth, N.1 aSkelton, Adam, A.  uhttps://library.ncl.res.in/content/molecular-interaction-selected-phytochemicals-under-charged-environment-plasmodium-0