Molecular Docking Study of Antibiotics, Anti-Inflammatory Drugs and [Eu(TTA)3⋅AMX] Complex as COVID-19 Biomarker through Interaction of Its Main Protease (Mpro)
| Autor: | Francisco Aurecio Morais de Araújo, Aluisio Marques da Fonseca, Andrei Marcelino Sá Pires Silva, Rubson Mateus Matos Carvalho, Jorge Fernando Silva de Menezes |
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| Rok vydání: | 2021 |
| Předmět: |
0303 health sciences
Protease Coronavirus disease 2019 (COVID-19) 010405 organic chemistry medicine.drug_class business.industry medicine.medical_treatment Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) Antibiotics Pharmacology medicine.disease_cause 01 natural sciences Viral infection Anti-inflammatory 0104 chemical sciences Computer Science Applications 03 medical and health sciences Biomarker Computational Theory and Mathematics medicine Physical and Theoretical Chemistry business 030304 developmental biology Coronavirus |
| Zdroj: | Journal of Computational Biophysics and Chemistry. 20:405-415 |
| ISSN: | 2737-4173 2737-4165 |
| DOI: | 10.1142/s2737416521500216 |
| Popis: | Coronavirus Acute Respiratory Syndrome (SARS-CoV-2) is a very recent viral infection and has generated one of the world’s biggest problems of all time. There is no scientific evidence and clinical trials to indicate that possible therapies have shown results in suspected or confirmed patients other than the use of immunizations. Given the above, some substances are being studied to be applied to contain their spread and further damage. This work aims to perform an in silico study of amoxicillin, widely known as an antibiotic and used to prevent bacterial infections and a possible biomarker made from a complex with Europium (Eu). It was shown to have the ability to interact with the COVID-19 protein in Mpro protease as ligands. The study was conducted using the AutoDock Vina with Lamarckian genetic model algorithm (GA) combined with the estimation of grid-based energy in rigid and flexible conformation. Compared to affinity energy, amoxicillin presented [Formula: see text][Formula: see text]kcal/mol, which was better than its co-crystallized ligand in the study. The Europium complex, where its synthesis was also demonstrated in this work, presented energy of [Formula: see text][Formula: see text]kcal/mol with hydrogen bonds and possible color change when UV light was applied. For the choice of the best poses in the simulation, the neural network parameter, NNScore2, was used. It can be affirmed that this study is still introductory but promising both in the treatment and identification of the virus. |
| Databáze: | OpenAIRE |
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