en همولوژی مدلینگ و داکینگ مولکولی پروتئین کیناز لیشمانیا، E9BJT5، هدفی جدید برای درمان لیشمانیوز(مقاله انگلیسی) انگل شناسي Parasitology پژوهشي Research <h1 style="text-align: justify;"></h1> <div style="text-align: justify;"><strong><em>Background & Objective:</em></strong> Leishmaniasis is taken into account as a parasitic disease caused by the <em>Leishmania</em> genus. A major challenge of the leishmaniasis is associated with the occurrence of treatment failure after drug treatment. Target identification is a significant factor to reach a drug development. Hence, protein kinases play an important role in drug designing (e.g, <em>Lmx</em>MPK&nbsp;and CRK3). This study is developed to predict and assess the three-dimensional structure for E9BJT5 protein in <em>Leishmania</em> and its binding affinity for different calcium channel blockers.<br> <strong><em>Materials & Methods:</em></strong> The three-dimensional structure was predicted and assessed for the protein by the I-TASSER and Procheck servers, respectively. In the molecular docking method, interactions between different calcium channel blockers and the predicted model of E9BJT5 were investigated using the Autodock vina&nbsp;in&nbsp;PyRx&nbsp;0.8 software. Thereafter, the interaction results were analyzed by Chimera software, and thus the stronger potential interactions were identified.<br> <strong><em>Results:</em></strong> Docking results showed that the lidoflazine and lercanidipine (the values were -8.3 and -7.6 kcal/mol, respectively) were obtained as the top-ranked drugs in the binding to the active site of the protein.<br> <strong><em>Conclusion:</em></strong> In this study, using <em>in silico</em> approach, the E9BJT5 protein could be a viable target for designing the novel drugs against the <em>Leishmania</em> parasite. The docking results demonstrated that two drugs (i.e., lidoplasin and lercantipine) may be considered as anti-leishmanial&nbsp;drugs. Further studies are recommended to evaluate the interactions between these drugs and the target.<br> &nbsp;<br> &nbsp;</div> Leishmania, Calcium channel blockers, Homology modeling, Molecular docking 2487 2497 http://jabs.fums.ac.ir/browse.php?a_code=A-10-2692-1&slc_lang=en&sid=1 Niloofar Lari نیلوفر لاری nlari2010@gmail.com 100319475328460023960 100319475328460023960 Yes Department of Biochemistry, Faculty of Sciences, Payame Noor University, Tehran, Iran گروه بیوشیمی، دانشکده علوم پایه، دانشگاه پیام نور، تهران، ایران Razieh Jalal راضیه جلال razieh@um.ac.ir 100319475328460023961 100319475328460023961 No Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad, Iran گروه شیمی، دانشکده علوم پایه، دانشگاه فردوسی مشهد، مشهد، ایران Majid Rajabian Noghuondar مجید رجبیان نقندر rajabian.m@pnu.ac.ir 100319475328460023962 100319475328460023962 No Department of Biochemistry, Faculty of Sciences, Payame Noor University, Tehran, Iran گروه بیوشیمی، دانشکده علوم پایه، دانشگاه پیام نور، تهران، ایران Zarrin Minuchehr زرین مینوچهر minuchehr@nigeb.ac.ir 100319475328460023963 100319475328460023963 No Systems Biotechnology Department, National Institute of Genetic Engineering and Biotechnology, Tehran, Iran گروه زیست فناوری سامانه­ ای، پژوهشگاه ملی مهندسی ژنتیک و بیوتکنولوژی، تهران، ایران