Potential Therapeutic Phytochemicals from Putranjiva roxburghii Leaf Targeting Glucose-6-Phosphate Dehydrogenase in Cancer

Abstract

Putranjiva roxburghii is a medicinal plant that has good anti-inflammatory, anticancer, antimicrobial and antioxidant effects. The focus of the current research was to identify the biologically active constituents of the methanolic leaf extract of P. roxburghii, and to determine the modulatory capacity of these components on glucose-6-phosphate dehydrogenase (G6PD), which is one of the key enzymes, which contributes to the development of cancer. The identification of phytocompounds in the P. roxburghii methanolic leaf extract was carried out by gas chromatography-mass spectrometry (GC-MS). The Swiss ADME web tool was used to determine the pharmacokinetics of each compound. The findings indicated complete compliance with Lipinski Rule of Five devoid of violation, and good oral bioavailability and drug-like properties. Moreover, the virtual screening tool PyRx was used to discover the binding affinity with glucose-6-phosphate dehydrogenase by molecular docking. Discovery Studio viewer was used to analyze interactions. The docking outcomes indicated that a number of phytochemicals possess very high affinities to the active site of G6PD. Having a docking score of -6.9 kcal/mol, 20-acetoxy was the compound that had the highest binding affinity on the screened compounds, followed by 2,2'-methylene bis / Dichlorophene (-6.8 kcal/mol), Phthalic acid (-6.7 kcal/mol), Phytol (-6.4 kcal/mol), Sinapyl alcohol (-6.3 kcal/mol), and Benzeneacetic acid (-6.1 kcal/mol). The findings show that the leaf extract of Putranjiva roxburghii contains bioactive constituents which may regulate glucose-6-phosphate dehydrogenase with a high probability of application in cancer control, but additional experimental research is required to establish the therapeutic effect of the identified compounds.