Discovery of potential inhibitors for phosphodiesterase 5A, sodium-potassium pump and beta-adrenergic receptor from Terminalia arjuna: in silico approach

Abstract

The aim of this work was to perform in silico analysis of selected biomolecules from Terminalia arjuna (T. arjuna) by using virtual screening, molecular docking and pharmacophore modeling. Reported 30 biomolecules of T. arjuna were used as ligands. Grip-based docking was carried out to produce the target-specific complex model using vLife MDS 4.4 software. Docked conformations of the selected T. arjuna biomolecules resulted in eight potential biomolecules namely Casuarinin, Luteolin, Pelargonidin, Arjunin, Castalagin, Punicalagin, Kaempferol and Quercetin with major interactions and exhibited good affinity to the residues of protein targets. Developed pharmacophore models have suggested minimum pharmacophoric features required in the biomolecule so as to show standard like activity. Interestingly, Casuarinin showed multiple inhibitions on phosphodiesterase 5A and sodium-potassium pump whereas Pelargonidin on phosphodiesterase 5A and beta-adrenergic protein targets. Conclusively, this study provides a suitable platform for discovery of novel inhibitors from natural source for heart disorders.

Graphical Abstract

Communicated by Ramaswamy H. Sarma

Keywords:

• Biomolecules
• heart disorder
• molecular docking
• pharmacophore
• Terminalia arjuna

Acknowledgments

The authors are thankful to Department of Pharmaceutics, Research Centre, Bharati Vidyapeeth College of Pharmacy, Kolhapur, Maharashtra, India for providing research facilities.

Disclosure statement

No potential conflict of interest was reported by the author(s).