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• W2243346348 endingPage "e0139562" @default.
• W2243346348 startingPage "e0139562" @default.
• W2243346348 abstract "Cyclotides are a family of triple disulfide cyclic peptides with exceptional resistance to thermal/chemical denaturation and enzymatic degradation. Several cyclotides have been shown to possess anti-HIV activity, including kalata B1 (KB1). However, the use of cyclotides as anti-HIV therapies remains limited due to the high toxicity in normal cells. Therefore, grafting anti-HIV epitopes onto a cyclotide might be a promising approach for reducing toxicity and simultaneously improving anti-HIV activity. Viral envelope glycoprotein gp120 is required for entry of HIV into CD4+ T cells. However, due to a high degree of variability and physical shielding, the design of drugs targeting gp120 remains challenging. We created a computational protocol in which molecular modeling techniques were combined with a genetic algorithm (GA) to automate the design of new cyclotides with improved binding to HIV gp120. We found that the group of modified cyclotides has better binding scores (23.1%) compared to the KB1. By using molecular dynamic (MD) simulation as a post filter for the final candidates, we identified two novel cyclotides, GA763 and GA190, which exhibited better interaction energies (36.6% and 22.8%, respectively) when binding to gp120 compared to KB1. This computational design represents an alternative tool for modifying peptides, including cyclotides and other stable peptides, as therapeutic agents before the synthesis process." @default.
• W2243346348 created "2016-06-24" @default.
• W2243346348 creator A5013407366 @default.
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• W2243346348 date "2015-10-30" @default.
• W2243346348 modified "2023-10-17" @default.
• W2243346348 title "Computational Design of Hypothetical New Peptides Based on a Cyclotide Scaffold as HIV gp120 Inhibitor" @default.
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• W2243346348 doi "https://doi.org/10.1371/journal.pone.0139562" @default.
• W2243346348 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/4627658" @default.
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• W2243346348 hasPublicationYear "2015" @default.
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