Insilico Studies of Cardiospermum canescens derived compounds towards Anti inflammatory activity

ABSTRACT

The objective was to predict the binding affinity and energy of phytochemicals of Cardiospermum canescens to synthesis a drug against Inflammation. The medicinal plant derived phytocompounds and the human 15-lipoxygenase-2 were undergone Molecular docking and interaction along with druggability assessment. The software, GOLD for the structure-based virtual screening to know receptor-ligand binding affinity and energy. The human 15-lipoxygenase-2 as receptor was obtained (PDB ID: 4NRE) from the Protein Data Bank (PDB). The prediction of pharmacokinetics, bioavailability and druglikeness for these small molecules was done by using SwissADME online tool. Present computational prediction (molecular docking) indicates that favourable fitness score was observed in Calycosin (40.53), Quercetin (36.80), Hentriacontanol (36.46), followed by Apigenin (33.41), rutin (28.19), Protocatechuic acid (28.12), Pentacatechualdehyde (27.88) and Pentadecanoic acid (27.29) of Cardiospermum canescens. The pharmacokinetics, bioavailability and druglikeness predictions showed may be Calycosin can be suitable drug candidate. Present in silico study by using software, the phytoligand Calycosin of Cardiospermum canescens may be considered as lead molecules to inhibit the inflammatory activity. In future, further functional (in vivo and in vitro) assay is suggested to validate the present predictive results.

Keywords: In silico, Inflammation, virtual screening, Phytochemicals, Medicinal plant.