In silico examination of peptides containing selenium and ebselen Backbone To Assess Their Tumoricidal Potential

Authors

Smitha S Bhat, Department of Biotechnology and Bioinformatics, School of Life Sciences, JSS Academy of Higher Education and Research, Mysuru, Karnataka – 570 015, India
Sushma Pradeep, Department of Biotechnology and Bioinformatics, School of Life Sciences, JSS Academy of Higher Education and Research, Mysuru, Karnataka – 570 015, India
Greeshma Jadhav, Department of Biotechnology and Bioinformatics, School of Life Sciences, JSS Academy of Higher Education and Research, Mysuru, Karnataka – 570 015, India
Devananda Devegowda, Department of Biochemistry, JSS Medical College, JSS Academy of Higher Education and Research, Mysuru, Karnataka- 570 015, India
Sarana Rose Sommano, Plant Bioactive Compound Laboratory, Faculty of Agriculture, Chiang Mai University, Chiang Mai 50100, Thailand
Chandan Shivamallu, Department of Biotechnology and Bioinformatics, School of Life Sciences, JSS Academy of Higher Education and Research, Mysuru, Karnataka – 570 015, India
Shiva Prasad Kollur, Department of Sciences, Amrita School of Arts and Sciences, Amrita Vishwa Vidyapeetham, Mysuru Campus, Mysuru, Karnataka – 570 026, India
Shashanka K Prasad, Department of Biotechnology and Bioinformatics, School of Life Sciences, JSS Academy of Higher Education and Research, Mysuru, Karnataka – 570 015, IndiaFollow

Abstract

Introduction: Cancer has been one of the highest causes of morbidity and mortality in the world for decades. Owing to improved therapeutics along with detection, breast cancer mortality has been slowly reducing. The incidence of breast cancer, on the other hand, has increased gradually. More than 100 types of cancer have been identified with a wide range of treatment protocols comprising of chemotherapy, radiation therapy, hormone therapy, etc. In an attempt to curb the serious deleterious effects caused by the chemotherapeutic drugs, numerous peptide molecules are currently popular as alternatives to the standard chemotherapeutic drugs. Methods: In this study, we have carried out in silico investigations to ascertain the anti-proliferative potential of novel peptides based on selenium and ebselen, i.e. Eb-Trp-Asp, 13, Eb-Trp-Glu, 14, and Eb-Trp-Lys, 15. Analysis of protein-ligand interactions, resulting in protein-ligand complex formation, has been carried out using the AutoDockVina in PyRx aided molecular docking technique, which may be an essential indication of druggability of the test peptides. Results: The molecular docking results revealed that the screened ligands had extraordinarily strong binding interactions and affinity for the target. Conclusion: Findings suggested that novel peptide molecule Eb-Trp-Glu, 14 may be a potent anticancer agent.

Recommended Citation

Bhat, Smitha S; Pradeep, Sushma; Jadhav, Greeshma; Devegowda, Devananda; Sommano, Sarana Rose; Shivamallu, Chandan; Kollur, Shiva Prasad; and Prasad, Shashanka K (2022) "In silico examination of peptides containing selenium and ebselen Backbone To Assess Their Tumoricidal Potential," International Journal of Health and Allied Sciences: Vol. 11: Iss. 2, Article 9.
DOI: 10.55691/2278-344X.1029
Available at: https://rescon.jssuni.edu.in/ijhas/vol11/iss2/9