In Silico discovery of GES-5 inhibitors via molecular docking, molecular dynamics simulation studies, and ADMET prediction
Ghatesse, M., Charoute, H., Raoufi, A., Tabouktirt, Y., Irahal, I. N., Hmimid, F., Kabine, M., Bourhim, N., & Zouheir, Y.
How proteins and molecules interact is like a giant puzzle that many scientists are trying to solve. So far, scientists have found many pieces of the puzzle by studying protein structures. Now they just need to piece them together to find out how they interact. To help them, scientists are using molecular computer simulations to test different ways molecules and proteins can come together, based on structural and polarity compatibility. Scientists use this to find out how proteins and other molecules interact to perform a function.
With the rise of antibiotic-resistant microbes, we are losing antibiotic options that help us fight infections. Microbes are evolving to produce proteins that prevent antibiotics from entering the microbe and reduce their effectiveness. However, scientists are using computer simulations to test compounds against known protein targets. They screened two databases of known compounds for potential use as new antibiotics. Fortunately, they found three candidates that can target a protein that lowers antibiotic efficacy. Computer-aided drug design has demonstrated significant potential in antibiotic drug discovery- what other potential medicines could be discovered through these approaches?
