Biophysical Characterization of the Interaction between the Universal Stress G4LZI3 protein and Schistosoma mansoni Hsp60 Substrate Binding Domain

Bioinformatics is the integration of mathematical, computer, biological and statistical sciences to successfully analyse and interpret biological data. It can be used in the identification of molecule inhibitors as well as in identifying potential antigenic peptides that can be used in drug design (Blundell et al., 2006; Xia, 2017). Generally, the main goal of bioinformatics is to discover hidden information about certain organism or proteins that would not have been known though in vitro studies alone, this information brings critical improvements in health, agricultural sector and biotechnology amongst others (Katara, 2013). In silico studies were employed in this study using various online tools in an attempt to acquire, group, analyse and compare data. The most important aspect of this work is based on understanding the interaction between the S.mansoni G4LZI3 protein and the S.mansoni Hsp60, this requires understanding the structure of the two proteins and their preferred orientation upon interaction. Employment of various bioinformatics tools in this study helped in bringing insight on the structure of both proteins, their binding sites and affinities as well as in the discovery of a potential inhibitor, Epolactaene with a potential of breaking the interaction between the two proteins. Molecular dynamic simulations were implemented in the present study chosen based on their robustness and effectiveness in interpreting binding conformational changes between the protein and its ligand. MD simulations analysis done in the study include RMSD, RMSF, RoG, SASA and Hydrogen bonding. Additionally, a sufficient amount (11.634 mg/ml) of recombinant G4LZI3 protein was successfully expressed and purified to homogeneity. SmHsp60 was also successfully expressed in the present study. Results obtained from this work form a basis for further studies directed towards the design and development of drugs against schistosomiasis.

Grantor dc:publisher.institution

University of Zululand

Year dc:date.issued

2020

Author dc:creator

• Qokoyi, Ndibonani Kebonang

• S.mansoni Hsp60
• MD simulations
• S.mansoni G4LZI3 protein
• Schistosomiasis

Licence

• https://devspace.unizulu.ac.za/bitstreams/cde0462a-b6bf-40ec-b0b1-1da79dd75861/download