02659nas a2200277   4500008004100000022001400041245011000055210006900165260011100234300001200345490000700357520164400364653000902008653001202017653002202029653003602051653002602087653002202113653000902135100002202144700001902166700002902185700002202214700002502236856012002261       2016                        eng d  a1386-207300aVirtual screening techniques to probe the antimalarial activity of some traditionally used phytochemicals0 aVirtual screening techniques to probe the antimalarial activity   aEXECUTIVE STE Y-2, PO BOX 7917, SAIF ZONE, 1200 BR SHARJAH, U ARAB EMIRATESbBENTHAM SCIENCE PUBL LTDcJUL  a572-5910 v193 a<p>Malaria parasites show resistance to most of the antimalarial drugs and hence developing antimalarials which can act on multitargets rather than a single target will be a promising strategy of drug design. Here we report a new approach by which virtual screening of 292 unique phytochemicals present in 72 traditionally important herbs is used for finding out inhibitors of plasmepsin-2 and falcipain-2 for antimalarial activity against P. falciparum. Initial screenings of the selected molecules by Random Forest algorithm model of Weka using the bioassay datasets AID 504850 and AID 2302 screened 120 out of the total 292 phytochemicals to be active against the targets. Toxtree scan cautioned 21 compounds to be either carcinogenic or mutagenic and were thus removed for further analysis. Out of the remaining 99 compounds, only 46 compounds offered drug-likeness as per the `rule of five' criteria. Out of ten antimalarial drug targets, only two target proteins such as 3BPF and 3PNR of falcipain-2 and 1PFZ and 2BJU of plasmepsin-2 are selected as targets. The potential binding of the selected 46 compounds to the active sites of these four targets was analyzed using MOE software. The docked conformations and the interactions with the binding pocket residues of the target proteins were understood by `Ligplot' analysis. It has been found that 8 compounds are dual inhibitors of falcipain-2 and plasmepsin-2, with the best binding energies. Compound 117 (6aR, 12aS)-12a-Hydroxy-9-methoxy-2,3-dimethylenedioxy-8-prenylrotenone (Usaratenoid C) present in the plant Millettia usaramensis showed maximum molecular docking score.</p>10aADME10amalaria10aMolecular docking10amolecular operating environment10aPlasmodium falciparum10avirtual screening10aweka1 aShibi, Indira, G.1 aAswathy, Lilly1 aJisha, Radhakrishnan, S.1 aMasand, Vijay, H.1 aGajbhiye, Jayant, M.  uhttps://library.ncl.res.in/content/virtual-screening-techniques-probe-antimalarial-activity-some-traditionally-used