Pharmacoinformatics-based identification process of phytochemicals against PARP-1 , HDACs and MDR as potential bioactive inhibitor compounds

Abstract

Heart failure and Colon cancer diseases are among the most common diseases in the world while time. Treating these two diseases by targeting three specific proteins using molecules from different plants will be a promising potential process. The object of this study is to inhibit the PARP-1; HDACs and MDR receptors which are responsible for one of these two diseases respectively. After screening of more than 21 plants original from chlef State, Algeria. We selected the citrus peels ; Thymus vulgaris ; and Curcuma longa . The best ethanolic extracts yield is Citrus lemon peels (24.10%) and Thymus Vulgaris have the best inhibitory activity against Staphylococcus aureus ATCC6538 (Gram positive) with D=25mm. All the plants have antioxidant activity: IC50(Citrus)=0.198mg/ml , IC50( Curcuma )=0.206mg/ml, IC50( Thymus)=0.187mg/ml .GC-MS analysis indicated several components in extracts. The study conducted a pharmacoinformatics analysis “in silico” of 12compounds from 25 bioactive compounds. In silico studies reveal that the inhibitor ligand apigenine with PARP-1, forming 8 amino acid bonds with ∆G = -8.8 kcal/mol and thymonine interacts with HDAC1 forming 7 amino acid bonds with ∆G = -7.6 kcal/mol . We finished our work with a new formulation which is emulgel.