Abstract
Actinorhizal plants contain numerous antioxidants that may play a crucial role in preventing the formation of tumors. H-Ras p21, a member of the Ras-GTPase family, is a promising target to treat various kinds of cancers. An in silico docking study was carried out to identify the inhibitory potential of compounds of these plants against H-Ras by using Discovery Studio 3.5 and by using Autodock 4.2. Docking studies revealed that four compounds, isorhamnetin-7-rhamnoside, quercetin-3-glucoside-7-rhamnoside (present in H. rhamnoides), zeaxanthin, and translutein (present in H. salicifolia) significantly bind with binding energies −17.1534, −14.7936, −10.2105 and −17.2217 Kcal/mol, respectively, even though they slightly deviate from Lipinski's rule. Absorption, distribution, metabolism, excretion and toxicity (ADME/tox) analyses of these compounds and their stereoisomers showed that they were less toxic and non-mutagenic. Amongst them, isorhamntein-7-rhamnoside showed hepatotoxicity. Hence, these compounds can be further investigated in vivo to optimize their formulation and concentration and to develop potential chemical entities for the prevention and treatment of cancers.
Highlights
Cancer is a complex disease that is characterized by aberrant cell division
The drug likeness scores of the compounds of H. salicifolia and H. rhamnoides were evaluated with the help of Lipinski9 s rule of five
All the compounds of the ligand dataset were included in addition to vitamin C and zeaxanthin for docking with the H-Ras receptor
Summary
Cancer is a complex disease that is characterized by aberrant cell division. It is caused by genetic variations and many environmental factors. 30% of the tumors are due to oncogenic mutations in any of the canonical Ras genes[2]. Ras belongs to the family of small GTPases, which are a group of enzymes that can bind to and hydrolyze guanosine triphosphate (GTP). Hyperactivation of the Ras signaling pathway drives many cancers.
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