biostudies-literatureUnknown12(21)Blomgren FIn this work, possible effective mechanisms of cromolyn, atorvastatin and lovastatin on the cytotoxicity of Aβ(31-35) and Aβ(25-35) peptides were investigated by classical molecular dynamics and well-tempered metadynamics simulations. The results demonstrate that all the drugs affect the behavior of the peptides, such as their ability to aggregate, and alter their secondary structures and their affinity to a particular drug. Our findings from the computed properties suggest that the best drug candidate is lovastatin. This medicine inhibits peptide aggregation, adsorbs the peptides on the surface of the drug clusters, changes the secondary structure and binds to MET₃₅, which has been seen as the reason for the toxicity of the studied peptide sequences. Moreover, lovastatin is theRSC advances13352-13366https://www.ebi.ac.uk/biostudies/studies/S-EPMC9066867biostudies-literatureTwo statins and cromolyn as possible drugs against the cytotoxicity of Aβ(31-35) and Aβ(25-35) peptides: a comparative study by advanced computer simulation methods.PMC9066867Swenson JErmilova IBlomgren FPacut DWRodin AChrobak WfalseTwo statins and cromolyn as possible drugs against the cytotoxicity of Aβ(31-35) and Aβ(25-35) peptides: a comparative study by advanced computer simulation methods.In this work, possible effective mechanisms of cromolyn, atorvastatin and lovastatin on the cytotoxicity of Aβ(31-35) and Aβ(25-35) peptides were investigated by classical molecular dynamics and well-tempered metadynamics simulations. The results demonstrate that all the drugs affect the behavior of the peptides, such as their ability to aggregate, and alter their secondary structures and their affinity to a particular drug. Our findings from the computed properties suggest that the best drug candidate is lovastatin. This medicine inhibits peptide aggregation, adsorbs the peptides on the surface of the drug clusters, changes the secondary structure and binds to MET₃₅, which has been seen as the reason for the toxicity of the studied peptide sequences. Moreover, lovastatin is the2022-01-01T00:00:00Z2022 Apr2025-04-04T23:16:36.322Z2025-04-04T23:16:36.322ZS-EPMC90668673552013210.1039/d2ra01963a