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.
Highlights
Nowadays, the world of pharmaceutical industry is inclining towards finding new chemical entities of natural source with biological activities (Neamati, Barchi, 2002)
Drug likeliness property of the tested molecules was investigated as Gprotein coupled receptor (GPCR) ligands, ion channel modulators (ICM), kinase inhibitors (KI), nuclear receptor ligands (NRL), protease inhibitors (PI) and enzyme inhibitors (EI)
According to ‘Lipinski’s rule of five’, the lead compounds with poor absorption or permeation are known when there are more than 10 hydrogen bond acceptors (HBA), 5 hydrogen bond donors (HBD), the molecular weight is greater than 500 Da and the calculated LogP (CLogP) is greater than 5 (Lipinski et al, 2001)
Summary
The world of pharmaceutical industry is inclining towards finding new chemical entities of natural source with biological activities (Neamati, Barchi, 2002). The poor ADMET profile and the risk of toxicity are the major cause of late costly failure of drug development. These fundamental criteria have to be studied carefully at the beginning of the chain of drug discovery (Chuai, 2017; Van de Waterbeemd, Gifford, 2003). The diversity of content in natural plants and the presumably safe chemical nature of most of them placed their research in the core of drug discovery process. Many plants have their ethno medical uses, many other curative potentials of those same plants remain unraveled. Being involved in drug discovery from natural resources, a team
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