Computational Studies on Drug Likeness and Pharmacokinetic Profile of Selected Phytoconstituents from Liquorice

Abhijit S Salokhe,Rajkumar S Patil,Sachin R Patil,Shailendra S Suryawanshi

doi:10.47552/ijam.v12i3.1941

Abstract

Liquorice consists of dried, unpeeled, roots and stolons of Glycyrrhiza glabra Linn., traditionally used as an expectorant, demulcent, antispasmodic, flavoring agent and also used in the treatment of rheumatoid arthritis inflammation and addision’s disease. It has reported for the presence of wide variety of simple and complex primary and secondary phytoconstituents. In the present investigation an attempt has been made to study the drug likeness properties and pharmacokinetic profile of selected phytoconstituents from Liquorice using computer and server based technology. We have selected Liqhiritin, Isoliqiritin, Shinflavanone, Licopyranocoumarin, Methoxyficifolinol, Licoriphenon, Isoliquiritigenin, Ligquritigenin, Prenyllicoflavone A, and Glisoflavone. PubChem database server is used for the find out the canonical smiles. Molsoft server is used for the drug likeness and molecular property prediction. The using the admetSAR server was used for the determination of pharmacokinetic profile along with some toxicity investigations. The results of investigation yield the drug likeness score of selected phytoconstituents along with its absorption, distribution, metabolism, and excretion profile along with some toxicity behaviors of selected phytoconstituents. The present investigation concludes that computer and server based screening play important role for identification of drug like candidates from Liquorice and also data obtained from admetSAR is valuable for research on Liquorice.

Highlights

Liquorice is the common name of Glycyrrhiza glabra consist of dried, unpeeled, roots and stolons of Glycyrrhiza glabra Linn, belonging to family Leguminosae contains not less than 3.0 per cent of glycyrrhinic acid
Indian roots show various 2-methyliso-flavones, and an. In this present investigation we have identified unusual coumarin, C liquocoumarin, 6-acetyl-5, and taken around 10 phytoconstituents from Liquorice hydroxy-4-methylcoumarin
In the present computational screening, we have selected Liqhiritin, Isoliqiritin, Shinflavanone, Licopyranocoumarin, Methoxyficifolinol, Licoriphenon, Isoliquiritigenin, Ligquritigenin, Prenyllicoflavone A, and Glisoflavone as important constituents based on Lipinskies Ro5

Summary

Introduction

Liquorice is the common name of Glycyrrhiza glabra consist of dried, unpeeled, roots and stolons of Glycyrrhiza glabra Linn, belonging to family Leguminosae contains not less than 3.0 per cent of glycyrrhinic acid. Lipinski’s rule of 5 known as Pfizer’s rule of 5, is a rule of thumb to evaluate drug likeness or Determination of Absorption, Distribution, determine if a chemical compound with a certain Metabolism and Excretion (ADME) Profile pharmacological or biological activity has chemical The pharmacokinetic property such as properties, physical properties that would make it a absorption, distribution, metabolism and excretion of likely orally active drug in humans.

Results

Conclusion