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هشتمین سمینار دوسالانه کمومتریکس ایران
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| عنوان فارسی |
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| چکیده فارسی مقاله |
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| کلیدواژه‌های فارسی مقاله |
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| عنوان انگلیسی |
A new insight into a wide range of protease inhibitors for covid-19 therapy using consensus molecular docking |
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| چکیده انگلیسی مقاله |
Coronavirus disease 2019 (COVID-19) is an infectious cause that its rapid global prevalence threatened the public health at the beginning of the second decade of the twentieth century. The exceptional character of novel coronavirus is swift outbreak which lead to observed far away from where it was first observed in Wuhan, China [1]. Consensus molecular docking is a key topics in molecular docking for drug design which predict the binding mode and energy of protein-ligand complex with reasonable accuracy [2-4]. Over the presented protease inhibitors [5-7] antiviral properties of 40 studied drugs was surveyed in Drug bank and appeared their other antivirus therapeutic applications. The candidate drugs mainly were protease inhibitor of human immunodeficiency viruses (HIV), hepatitis or Ebola. Firstly, affinity based molecular docking was done using MGLTools (version 1.5.6) software. A grid box with 60 × 60 × 60 points was defined in the inhibitory site of maine protease of COVID-19 (PDB ID: 6LU7). Then, the similarity based molecular docking was performed using Molegro Virtual Docker (MVD). The predicted both binding energy and similarity score of studied inhibitors was compared with native inhibitor of protease for COVID-19 [8]. Darunavi, Simeprevir, Sofosbuvir, Dasabuvir, Etravirine and UC2 respectively suggested inhibitors based on similarity score for treatment of COVID-19. It should be noted that COVID-19 therapy application of some candidate drugs contains Darunavir, Remdesivir, Lopinavir, Galidesivir, Favipiravir underway the clinical trials. The more collaboration of individual molecular docking provided by define a consensus score that is a co-weight linear composition of standardized binding energy and similarity score. For achieving a balance consensus score, values of binding energy and similarity score for candidate drugs were standardized then their respective values for native inhibitor after normalization of both terms. Its evident the consensus score values for Dasabuvir and Sofosbuvir is greater than its respective value for the template ligand. This study concluded the inestimable insight about the affinity and similarity of six proposed antiviral drugs for covid-19 therapy. |
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| کلیدواژه‌های انگلیسی مقاله |
COVID-19، Consensus molecular docking، Inhibitor، Affinity، Similarity. |
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| نویسندگان مقاله |
زهرا پهلوان یلی - دانشگاه مازندران
محمد حسین پهلوان یلی - دانشگاه مازندران
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| نشانی اینترنتی |
http://chemo2021.modares.ac.ir/browse.php?a_code=A-10-141-3&slc_lang=fa&sid=1 |
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fa |
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