Karboksamit grubu taşıyan antimon(III) komplekslerinin moleküler doking analizi
Yükleniyor...
Dosyalar
Tarih
2023
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Hatay Mustafa Kemal Üniversitesi
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
Anti-Leishmania özelliğine sahip L1: N-2-pirimidin-2-pirolinkarboksamit, L2: N-2-pirimidin-2-piperidinkarboksamit, L3: 5-kloro-N-(2-pirimidin)-2-tiofenkarboksamit ligandları ile antimon(III) bromür ve klorür komplekslerinin doking analizi yapılmıştır. Induced fit docking (IFD) yöntemi ile doking analizi için Schrödinger programı kullanılmıştır. Ayrıca, antimon(III) komplekslerinin ilaç özellikleri belirlemek için SwissADME programı kullanılmıştır. Bu tez çalışmasında, anti-Leishmania özelliklerini değerlendirmek için Leishmania infantum parazitinin tripanotion redüktaz enzimleri Protein Veri Bankasından (PDB numarası): 5EBK, 4NEW, 2YAU, 4APN ve 6ER5 hedef olarak seçilmiştir. Seçilen enzimlerle bileşikler arasındaki moleküler doking, moleküler mekanik/genelleştirilmiş Born yüzey alanı (MM/GBSA) ve absorpsiyon, dağılım, metabolizma, eliminasyon (ADME) çalışması ilk kez incelenmiştir. Komplekslerin aktif bölgede bağlanma enerjileri MM/GBSA yöntemi ile hesaplanmıştır. Doking ve MM/GBSA sonuçlarına göre bromo kompleksler kloro komplekslerden daha yüksek enerji değeri ile tripanotion redüktaz enziminin aktif bölgesine bağlanmıştır.
Docking analysis of antimony(III) bromide and chloride complexes with L1: N-2-pyrimidin-2-pyrrolincarboxamide, L2: N-2-pyrimidin-2-piperidinecarboxamide, L3: 5-chloro-N-(2-pyrimidine)-2-thiophenecarboxamide ligands having anti-Leishmania properties was performed. Schrödinger program was used for docking analysis by induced fit docking (IFD) method. In addition, SwissADME program was used to determine the drug properties of antimony(III) complexes. In this thesis, to evaluate the anti-Leishmania properties, the Trypanothione reductase enzymes of the parasite Leishmania infantum from the Protein Data Bank (PDB ID): 5EBK, 4NEW, 2YAU, 4APN and 6ER5 were selected as targets. In this study, molecular docking, molecular mechanics generalized Born surface area (MM/GBSA) and absorption, distribution, metabolism, elimination (ADME) studies between the selected enzymes and compounds were investigated for the first time. The binding energies of the complexes in the active site were calculated by MM/GBSA method. According to docking and MM/GBSA results, bromo complexes bind to the active site of the enzyme Trypanothione reductase with higher binding energies than chloro complexes.
Docking analysis of antimony(III) bromide and chloride complexes with L1: N-2-pyrimidin-2-pyrrolincarboxamide, L2: N-2-pyrimidin-2-piperidinecarboxamide, L3: 5-chloro-N-(2-pyrimidine)-2-thiophenecarboxamide ligands having anti-Leishmania properties was performed. Schrödinger program was used for docking analysis by induced fit docking (IFD) method. In addition, SwissADME program was used to determine the drug properties of antimony(III) complexes. In this thesis, to evaluate the anti-Leishmania properties, the Trypanothione reductase enzymes of the parasite Leishmania infantum from the Protein Data Bank (PDB ID): 5EBK, 4NEW, 2YAU, 4APN and 6ER5 were selected as targets. In this study, molecular docking, molecular mechanics generalized Born surface area (MM/GBSA) and absorption, distribution, metabolism, elimination (ADME) studies between the selected enzymes and compounds were investigated for the first time. The binding energies of the complexes in the active site were calculated by MM/GBSA method. According to docking and MM/GBSA results, bromo complexes bind to the active site of the enzyme Trypanothione reductase with higher binding energies than chloro complexes.
Açıklama
Anahtar Kelimeler
Fizik ve Fizik Mühendisliği, Physics and Physics Engineering
