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Updated: Jun 3, 2025

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
RNA World with Inhibitors
Jaroslaw Synak1,2, Agnieszka Rybarczyk1,2,3, Marta Kasprzak1,2
1Institute of Computing Science, Poznan University of Technology, 60-965 Poznan, Poland.
Abstract:
During the evolution of the RNA World, compartments, which were fragments of space surrounded by a primitive lipid membrane, had to have emerged. These led eventually to the formation of modern cellular membranes. Inside these compartments, another process had to take place-switching from RNA to DNA as a primary storage of genetic information. The latter part needed a handful of enzymes for the DNA to be able to perform its function. A natural question arises, i.e., how the concentration of all vital molecules could have been kept in check without modern cellular mechanisms. The authors propose a theory on how it could have worked during early stages, using only short RNA molecules, which could have emerged spontaneously. The hypothesis was analysed mathematically and tested against different scenarios by using computer simulations.
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