In silico pharmacodynamics, toxicity profile and biological activities of the Saharan medicinal plant Limoniastrum feei

Abstract

In-silico study was performed to find the pharmacodynamics, toxicity profiles and biological activities of three phytochemicals isolated from Limoniastrum feei (Plumbagenaceae). Online pharmacokinetic tools were used to estimate the potential of Quercetin, kaempferol-3-O-β-D-glucopyranoside (astragalin) and quercitin-7-O-β-D-glucopyranoside as specific drugs. Then the prediction of potential targets of these compounds were investigated using PharmMapper. Auto-Dock 4.0 software was used to investigate the different interactions of these compounds with the targets predicted earlier. The permeability of quercetin was found within the range stated by Lipinski ‫׳‬s rule of five. Hematopoietic prostaglandin (PG) D synthase (HPGDS), farnesyl diphosphate synthetase (FPPS) and the deoxycytidine kinase (DCK) were potential targets for quercetin, astragalin and quercetin 7, respectively. Quercetin showed antiallergic and anti-inflammatory activity, while astragalin and quercetin 7 were predicted to have anticancer activities. The activity of Astragalin appeared to be mediated by FPPS inhibition. The inhibition of DCK was predicted as the anticancer mechanisms of quercetin 7. The compounds showed interesting interactions and satisfactory binding energies when docked into their targets. These compounds are proposed to have activities against a variety of human aliments such as allergy, tumors, muscular dystrophy, and diabetic cataracts.

Revealing the astragalin mode of anticandidal action

“…Similarly, astragalin was shown to cause morphological changes to the cell membrane in the parasite Trypanosoma cruzi (Marín et al, 2011[ 13 ]). Surprisingly, our finding was not in agreement with an earlier in silico study that predicted astragalin to function as membrane integrity agonist (Ammar, 2017[ 1 ]) indicating that in silico docking studies should be followed by at least some in vitro evaluations before predicting biological activities of different compounds.…”

“…Likewise, changes in the expression levels of MDR1 due to astragalin treatment could not be detected since the strain did not have any basal expression of this gene (data not shown). Astragalin was shown to be a potential inhibitor of P-glycoprotein, a protein involved in efflux of drugs (Ammar, 2017[ 1 ]). Additionally, other kaempferol derivatives such as kaempferol-3-O-β-d-(6″-E-p-coumaroyl) glucopyranoside and kaempferol 3- O -α-L-(2,4-bis- E - p -coumaroyl) rhamnoside, were shown to inhibit NorA efflux pump of Staphylococcus aureus (Falcão-Silva et al, 2009[ 6 ]; Holler et al, 2012[ 9 ]).…”

Astragalin: A Bioactive Phytochemical with Potential Therapeutic Activities

“…Furthermore, astragalin can be absorbed by human intestines, but it is incapable of penetration to Caco-2 cells. Astragalin has been validated as a novel substrate of p-glycoprotein which is crucial for the metabolism and clearance of the compounds and for the efflux of drugs [ 154 ].…”

Potential Target Screening and Molecular Docking of Newly Isolated Compound From Inonotus Obliquus

“…The target with prediction accuracy Pa > 0.9 was selected as the possible active target of the compound. 13 All parameters in the calculation process are set by system default.…”