Anti-Leishmania etkisi gösteren Antimon(III) komplekslerinin moleküler doking analizi ile incelenmesi
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Tarih
2023
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Hatay Mustafa Kemal Üniversitesi
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
BBu çalışmada, antimon(III) komplekslerinin anti-Leishmania etkisine sahip olup olmadığının incelenmesi amacıyla iduced fit docking (IFD) yöntemi ile moleküler doking analizi yapılmıştır. Antimon(III) kompleksleri ve ligandlarının isimleri SbLnX3, L1: 2-guanidobenzimidazol, L2: N-2-pirimidin-2-pirolidinkarboksamid, L3: N-2-benzotiyoazol-2-pirolidinkarboksamid, X: Cl3 ve Br3'dir. Tez çalışması kapsamında, Leishmania infantum parazitinin anti-Leishmania özelliklerini değerlendirmek amacıyla tripanotion redüktaz enzimleri (PDB ID: 5EBK, 4NEW, 2YAU, 4APN ve 6ER5) protein veri bankası'ndan seçilmiştir. Seçilen enzimlerle bileşikler arasındaki etkileşimleri incelemek için moleküler doking ve moleküler mekanik/genelleştirilmiş Born yüzey alanı (MM/GBSA) yöntemi kullanılmıştır. Komplekslerin aktif bölgedeki bağlanma enerjileri ΔG hesaplanmıştır. Doking ve MM/GBSA sonuçlarına göre bromo komplekslerin kloro komplekslere göre tripanotion redüktaz enziminin aktif bölgesine daha yüksek enerji değeriyle bağlandığı tespit edilmiştir. Antimon(III) komplekslerinin farmakokinetik özelliklerinin belirlenmesi için adsorpsiyon-dağılım-metabolizma-eliminasyon (ADME) analizleri SwissADME programı ile hesaplanmıştır. 2023, 56 sayfa
In this study, molecular docking analysis was performed with induced fit docking (IFD) method to examine whether antimony(III) complexes have anti-Leishmania effects. The names of antimony(III) complexes and ligands are SbLnX3 (L1: 2-guanidobenzimidazole, L2: N-2-pyrimidine-2-pyrrolidin-2-pyrrolidinecarboxamide, L3: N-2-benzothioazole-2-pyrrolidinecarboxamide, X: Cl3 and Br3). Within the scope of the thesis study, trypanothione reductase enzymes (PDB ID: 5EBK, 4NEW, 2YAU, 4APN and 6ER5) were selected from the protein database in order to evaluate the anti-Leishmania properties of the Leishmania infantum parasite. Molecular docking and molecular mechanic/generalized Born surface area (MM/GBSA) method were used to examine the interactions between selected enzymes and compounds. The binding energies ΔG of the complexes in the active site were calculated. According to Doking and MM/GBSA results, it was determined that bromo complexes bind to the active site of trypanothione reductase enzyme with a higher energy value than chloro complexes. Adsorption-distribution-metabolism-elimination (ADME) analyzes were calculated with the SwissADME program to determine the pharmacokinetic properties of antimony(III) complexes. 2023, 56 pages
In this study, molecular docking analysis was performed with induced fit docking (IFD) method to examine whether antimony(III) complexes have anti-Leishmania effects. The names of antimony(III) complexes and ligands are SbLnX3 (L1: 2-guanidobenzimidazole, L2: N-2-pyrimidine-2-pyrrolidin-2-pyrrolidinecarboxamide, L3: N-2-benzothioazole-2-pyrrolidinecarboxamide, X: Cl3 and Br3). Within the scope of the thesis study, trypanothione reductase enzymes (PDB ID: 5EBK, 4NEW, 2YAU, 4APN and 6ER5) were selected from the protein database in order to evaluate the anti-Leishmania properties of the Leishmania infantum parasite. Molecular docking and molecular mechanic/generalized Born surface area (MM/GBSA) method were used to examine the interactions between selected enzymes and compounds. The binding energies ΔG of the complexes in the active site were calculated. According to Doking and MM/GBSA results, it was determined that bromo complexes bind to the active site of trypanothione reductase enzyme with a higher energy value than chloro complexes. Adsorption-distribution-metabolism-elimination (ADME) analyzes were calculated with the SwissADME program to determine the pharmacokinetic properties of antimony(III) complexes. 2023, 56 pages
Açıklama
Anahtar Kelimeler
Fizik ve Fizik Mühendisliği, Physics and Physics Engineering, Antimon(III) kompleksleri, tripanotion redüktaz inhibitörleri, moleküler doking, MM/GBSA, ADME, Antimony(III) complexes, trypanothione reductase inhibitors, molecular docking, MM/GBSA, ADME
