Molecular docking studies of anti-cancerous candidates in Hippophae rhamnoides and Hippophae salicifolia

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DOI: 10.7555/JBR.28.20130110

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摘要: Actinorhizal plants contain numerous antioxidants that may play a crucial role in preventing the formation of tumors. H-Ras p21, member Ras-GTPase family, is promising target to treat various kinds cancers. An silico docking study was carried out identify inhibitory potential compounds these against by using Discovery Studio 3.5 and Autodock 4.2. Docking studies revealed four compounds, isorhamnetin-7-rhamnoside, quercetin-3-glucoside-7-rhamnoside (present H. rhamnoides), zeaxanthin, translutein salicifolia) significantly bind with binding energies -17.1534, -14.7936, -10.2105 -17.2217 Kcal/mol, respectively, even though they slightly deviate from Lipinski9 s rule. Absorption, distribution, metabolism, excretion toxicity (ADME/tox) analyses their stereoisomers showed were less toxic non-mutagenic. Amongst them, isorhamntein-7-rhamnoside hepatotoxicity. Hence, can be further investigated vivo optimize formulation concentration develop chemical entities for prevention treatment

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