prikaz prve stranice dokumenta Computational evaluation of diarylbenzimidazole derivates as MEK inhibitors
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master's thesis
Computational evaluation of diarylbenzimidazole derivates as MEK inhibitors
2024. urn:nbn:hr:193:999223
Rašan, Lovro
University of Rijeka
Faculty of Biotechnology and Drug Development

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Rašan, L. (2024). Computational evaluation of diarylbenzimidazole derivates as MEK inhibitors (Master's thesis). Rijeka: University of Rijeka. Retrieved from https://urn.nsk.hr/urn:nbn:hr:193:999223

Rašan, Lovro. "Computational evaluation of diarylbenzimidazole derivates as MEK inhibitors." Master's thesis, University of Rijeka, 2024. https://urn.nsk.hr/urn:nbn:hr:193:999223

Rašan, Lovro. "Computational evaluation of diarylbenzimidazole derivates as MEK inhibitors." Master's thesis, University of Rijeka, 2024. https://urn.nsk.hr/urn:nbn:hr:193:999223

Rašan, L. (2024). 'Computational evaluation of diarylbenzimidazole derivates as MEK inhibitors', Master's thesis, University of Rijeka, accessed 21 June 2024, https://urn.nsk.hr/urn:nbn:hr:193:999223

Rašan L. Computational evaluation of diarylbenzimidazole derivates as MEK inhibitors [Master's thesis]. Rijeka: University of Rijeka; 2024 [cited 2024 June 21] Available at: https://urn.nsk.hr/urn:nbn:hr:193:999223

L. Rašan, "Computational evaluation of diarylbenzimidazole derivates as MEK inhibitors", Master's thesis, University of Rijeka, Rijeka, 2024. Available at: https://urn.nsk.hr/urn:nbn:hr:193:999223

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Metadata
TitleComputational evaluation of diarylbenzimidazole derivates as MEK inhibitors
Title (english)Računalna evaluacija derivata benzimidazola kao inhibitora MEK
AuthorLovro Rašan
MentorJurica Novak (mentor)
Committee memberChristian Reynolds (predsjednik povjerenstva)
Committee memberJasminka Giacometti (član povjerenstva)
GranterUniversity of Rijeka
(Faculty of Biotechnology and Drug Development)
Rijeka
Defense date and country2024-02-22, Croatia
Scientific / art field,
discipline and subdiscipline		BIOTECHNICAL SCIENCES
Biotechnology
Bioinformatics
Abstract
Cancer is a condition where certain body cells uncontrollably multiply and invade other parts of the body. The study deals with molecular interactions within the Raf/Ras/MEK/ERK signalling pathway with the MEK1 as a focal point. The main goal of this study is to investigate diarylbenzimidazole derivatives as potential MEK1 inhibitors. The study evaluates 15 drug candidates designed to target the MEK1 receptor, an important biomolecule in cancer progression. The aim is to determine their effectiveness and binding affinities through various analyses, including docking, molecular dynamics simulations and free binding energy calculations. To provide insights into the structural stability and dynamic behavior of the drug-receptor complexes, several parameters were calculated (RMSD, RMSF, RoG, SASA). Compounds L05, L15 and referent Trametinib showed the best docking fit with the MEK 1 kinase. Based on the experimental values molecular dynamics and free binding energy, L15 is a potential drug candidate. Next step is to experimentally validate the obtained computational results of potential drug candidates.
Abstract (croatian)
Rak je stanje u kojem se određene tjelesne stanice nekontrolirano umnožavaju i napadaju druge dijelove tijela. Studija se bavi međumolekulskim interakcijama unutar signalizacijskog puta Raf/Ras/MEK/ERK, s MEK1 proteinom kao fokalnom točkom. Glavni cilj ove studije je istražiti 15 derivata diarilbenzimidazola kao potencijalne inhibitore MEK1 receptora, važne molekule u progresiji raka. Cilj je utvrditi njihovu učinkovitost i afinitete vezanja kroz različite analize, uključujući molekularno prijanjanje, simulacije molekularne dinamike te izračune slobodne energije vezanja. Strukturalna stabilnost kompleksa te interkacije kompleksa receptor-ligand potvrđena je praćenjem raznih parametara (RMSD, RMSF, RoG, SASA). Rezultati molekularnog prijanjanja indiciraju najjače veze između MEK1 i spojeva L05, L15 te referentnog Trametiniba. Na temelju rezultata molekularne dinamike i izračuna slobodne energije, L15 je potencijalni kandidat za lijek. Sljedeći korak je eksperimentalna validicija dobivenih rezultata računalne analize potencijalnih kandidata za lijek.
Keywords
Keywords (croatian)
Languageenglish
URN:NBNurn:nbn:hr:193:999223
Study programmeTitle: Medicinal chemistry
Study programme type: university
Study level: graduate
Academic / professional title: magistar/magistra medicinske kemije (magistar/magistra medicinske kemije)
Type of resourceText
File originBorn digital
Access conditionsOpen access
Embargo expiration date: 2024-02-22
Terms of useLicence In copyright icon
Created on2024-02-21 15:25:48