dc.contributor.author | Tamamis, Phanourios | en |
dc.contributor.author | López de Victoria, A. | en |
dc.contributor.author | Gorham, R. D. | en |
dc.contributor.author | Bellows-Peterson, M. L. | en |
dc.contributor.author | Pierou, P. | en |
dc.contributor.author | Floudas, C. A. | en |
dc.contributor.author | Morikis, D. | en |
dc.contributor.author | Archontis, Georgios Z. | en |
dc.creator | Tamamis, Phanourios | en |
dc.creator | López de Victoria, A. | en |
dc.creator | Gorham, R. D. | en |
dc.creator | Bellows-Peterson, M. L. | en |
dc.creator | Pierou, P. | en |
dc.creator | Floudas, C. A. | en |
dc.creator | Morikis, D. | en |
dc.creator | Archontis, Georgios Z. | en |
dc.date.accessioned | 2019-12-02T15:33:33Z | |
dc.date.available | 2019-12-02T15:33:33Z | |
dc.date.issued | 2012 | |
dc.identifier.issn | 1747-0277 | |
dc.identifier.uri | http://gnosis.library.ucy.ac.cy/handle/7/59111 | |
dc.description.abstract | We report the computational and rational design of new generations of potential peptide-based inhibitors of the complement protein C3 from the compstatin family. The binding efficacy of the peptides is tested by extensive molecular dynamics-based structural and physicochemical analysis, using 32 atomic detail trajectories in explicit water for 22 peptides bound to human, rat or mouse target protein C3, with a total of 257 ns. The criteria for the new design are: (i) optimization for C3 affinity and for the balance between hydrophobicity and polarity to improve solubility compared to known compstatin analogs | en |
dc.description.abstract | and (ii) development of dual specificity, human-rat/mouse C3 inhibitors, which could be used in animal disease models. Three of the new analogs are analyzed in more detail as they possess strong and novel binding characteristics and are promising candidates for further optimization. This work paves the way for the development of an improved therapeutic for age-related macular degeneration, and other complement system-mediated diseases, compared to known compstatin variants. © 2012 John Wiley & Sons A/S. | en |
dc.source | Chemical Biology and Drug Design | en |
dc.source.uri | https://www.scopus.com/inward/record.uri?eid=2-s2.0-84859425740&doi=10.1111%2fj.1747-0285.2012.01324.x&partnerID=40&md5=031ba10934f6c6618f41c69273784e66 | |
dc.subject | article | en |
dc.subject | human | en |
dc.subject | Humans | en |
dc.subject | priority journal | en |
dc.subject | amino acid sequence | en |
dc.subject | unclassified drug | en |
dc.subject | hydroxymethylglutaryl coenzyme A reductase inhibitor | en |
dc.subject | nonhuman | en |
dc.subject | Animals | en |
dc.subject | Mice | en |
dc.subject | mouse | en |
dc.subject | binding affinity | en |
dc.subject | Molecular Sequence Data | en |
dc.subject | mutation | en |
dc.subject | protein binding | en |
dc.subject | crystal structure | en |
dc.subject | X ray crystallography | en |
dc.subject | drug design | en |
dc.subject | solubility | en |
dc.subject | hydrogen bond | en |
dc.subject | protein secondary structure | en |
dc.subject | physical chemistry | en |
dc.subject | Animalia | en |
dc.subject | molecular dynamics | en |
dc.subject | amino terminal sequence | en |
dc.subject | protein protein interaction | en |
dc.subject | molecular docking | en |
dc.subject | Complement C3 | en |
dc.subject | protein stability | en |
dc.subject | rat | en |
dc.subject | Rats | en |
dc.subject | hydrophobicity | en |
dc.subject | Molecular modeling | en |
dc.subject | Molecular Dynamics Simulation | en |
dc.subject | Rattus | en |
dc.subject | Peptides, Cyclic | en |
dc.subject | Complement system, C3 | en |
dc.subject | Compstatin | en |
dc.subject | Mechanism-based drug design | en |
dc.subject | retina macula degeneration | en |
dc.subject | Structure-based drug design | en |
dc.title | Molecular Dynamics in Drug Design: New Generations of Compstatin Analogs | en |
dc.type | info:eu-repo/semantics/article | |
dc.identifier.doi | 10.1111/j.1747-0285.2012.01324.x | |
dc.description.volume | 79 | |
dc.description.issue | 5 | |
dc.description.startingpage | 703 | |
dc.description.endingpage | 718 | |
dc.author.faculty | Σχολή Θετικών και Εφαρμοσμένων Επιστημών / Faculty of Pure and Applied Sciences | |
dc.author.department | Τμήμα Φυσικής / Department of Physics | |
dc.type.uhtype | Article | en |
dc.description.notes | <p>Cited By :16</p> | en |
dc.source.abbreviation | Chem.Biol.Drug Des. | en |
dc.contributor.orcid | Tamamis, Phanourios [0000-0002-3342-2651] | |
dc.contributor.orcid | Archontis, Georgios Z. [0000-0002-7750-8641] | |
dc.gnosis.orcid | 0000-0002-3342-2651 | |
dc.gnosis.orcid | 0000-0002-7750-8641 | |