Prama Ghosh, Amity University Kolkata
A new mechanism to help scientists fight against COVID – 19 and find new treatments for the disease has been elaborated by a team of researchers at the University of Warwick. Movements in nearly 300 protein structures of the spike protein of the virus are simulated using computational modelling techniques, to develop promising drug targets for the virus and test whether the existing techniques can work against mutations or not.
A part of the EUTOPIA community of European universities, the team modelled the flexibility and dynamics of all 287 protein structures for the SARS-CoV-2. It is believed that interference with the mobility of those proteins could pave a way to treat the virus. Researchers have identified the ‘hinge’ mechanism in the homotrimer spike protein that allows it to attach to the ACE2 enzyme in human cell membranes and deliver the infection using a tunnel which later causes the symptoms of Covid-19. Finding a suitable molecule to block this mechanism will rapidly help scientists to identify effective drugs against the virus.
All the data, movies, structural information, detailing, deformations and movement for all 287 protein structures for Covid-19 are contained in the Protein Data Bank, accessible by anyone who wishes to study and investigate the same. The details of the protein flexibility modelling approach used to study the movement of the protein by recreating the protein structure as a computer model then simulating the same, is also stored in the Protein Data Bank.
Although the method is time-consuming, it will help scientists to quickly test the effectiveness of existing treatments on mutations of the virus and thus, identify new mechanics to treat the same.
Also read: 2.5D Microscopy: Volumetric Projection for Quantitative Subcellular Analysis
Source: Rudolf A. Römer, Navodya S. Römer, A. Katrine Wallis. Flexibility and mobility of SARS-CoV-2-related protein structures. Scientific Reports, Feb. 19, 2021; DOI: 10.1038/s41598-021-82849-2
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