Effectivity of repurposed drugs against SARS-CoV-2 infections, A hope for COVID 19: inhibitor modelling studies by docking and molecular dynamics
In the present study, we have done a comparative study on the efficacy of some currently used repurposed drugs: Oseltamivir (O), Favipiravir (F) and Hydroxychloroquine (H) in individual and in their combinational mode against CoV-2 infections. The ADME analysis has helped us to identify the inhibito...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Elsevier
2022-12-01
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| Series: | Heliyon |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2405844022036155 |
| _version_ | 1797960916642299904 |
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| author | Pooja Yadav Papia Chowdhury |
| author_facet | Pooja Yadav Papia Chowdhury |
| author_sort | Pooja Yadav |
| collection | DOAJ |
| description | In the present study, we have done a comparative study on the efficacy of some currently used repurposed drugs: Oseltamivir (O), Favipiravir (F) and Hydroxychloroquine (H) in individual and in their combinational mode against CoV-2 infections. The ADME analysis has helped us to identify the inhibitory possibility of the tested drugs towards receptor 3CLpro protein of SARS-CoV-2. Various thermodynamical parameters obtained from Molecular Docking, Molecular dynamics (MD) and MMPBSA simulations like binding affinity, potential energy (Epot), RMSD, RMSF, SASA energy, interaction energies, Gibbs free energy (ΔGbind) etc. also helped us to verify the effectivity of mentioned drugs against CoV-2 protease. |
| first_indexed | 2024-04-11T00:51:28Z |
| format | Article |
| id | doaj.art-b18247bf28d04056b4faa23280f4d856 |
| institution | Directory Open Access Journal |
| issn | 2405-8440 |
| language | English |
| last_indexed | 2024-04-11T00:51:28Z |
| publishDate | 2022-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Heliyon |
| spelling | doaj.art-b18247bf28d04056b4faa23280f4d8562023-01-05T08:39:56ZengElsevierHeliyon2405-84402022-12-01812e12327Effectivity of repurposed drugs against SARS-CoV-2 infections, A hope for COVID 19: inhibitor modelling studies by docking and molecular dynamicsPooja Yadav0Papia Chowdhury1Department of Physics and Materials Science & Engineering, Jaypee Institute of Information Technology, Noida 201309, Uttar Pradesh, IndiaCorresponding author.; Department of Physics and Materials Science & Engineering, Jaypee Institute of Information Technology, Noida 201309, Uttar Pradesh, IndiaIn the present study, we have done a comparative study on the efficacy of some currently used repurposed drugs: Oseltamivir (O), Favipiravir (F) and Hydroxychloroquine (H) in individual and in their combinational mode against CoV-2 infections. The ADME analysis has helped us to identify the inhibitory possibility of the tested drugs towards receptor 3CLpro protein of SARS-CoV-2. Various thermodynamical parameters obtained from Molecular Docking, Molecular dynamics (MD) and MMPBSA simulations like binding affinity, potential energy (Epot), RMSD, RMSF, SASA energy, interaction energies, Gibbs free energy (ΔGbind) etc. also helped us to verify the effectivity of mentioned drugs against CoV-2 protease.http://www.sciencedirect.com/science/article/pii/S2405844022036155SARS-CoV-2COVID-193CLproFavipiravirHydroxychloroquineOseltamivir |
| spellingShingle | Pooja Yadav Papia Chowdhury Effectivity of repurposed drugs against SARS-CoV-2 infections, A hope for COVID 19: inhibitor modelling studies by docking and molecular dynamics Heliyon SARS-CoV-2 COVID-19 3CLpro Favipiravir Hydroxychloroquine Oseltamivir |
| title | Effectivity of repurposed drugs against SARS-CoV-2 infections, A hope for COVID 19: inhibitor modelling studies by docking and molecular dynamics |
| title_full | Effectivity of repurposed drugs against SARS-CoV-2 infections, A hope for COVID 19: inhibitor modelling studies by docking and molecular dynamics |
| title_fullStr | Effectivity of repurposed drugs against SARS-CoV-2 infections, A hope for COVID 19: inhibitor modelling studies by docking and molecular dynamics |
| title_full_unstemmed | Effectivity of repurposed drugs against SARS-CoV-2 infections, A hope for COVID 19: inhibitor modelling studies by docking and molecular dynamics |
| title_short | Effectivity of repurposed drugs against SARS-CoV-2 infections, A hope for COVID 19: inhibitor modelling studies by docking and molecular dynamics |
| title_sort | effectivity of repurposed drugs against sars cov 2 infections a hope for covid 19 inhibitor modelling studies by docking and molecular dynamics |
| topic | SARS-CoV-2 COVID-19 3CLpro Favipiravir Hydroxychloroquine Oseltamivir |
| url | http://www.sciencedirect.com/science/article/pii/S2405844022036155 |
| work_keys_str_mv | AT poojayadav effectivityofrepurposeddrugsagainstsarscov2infectionsahopeforcovid19inhibitormodellingstudiesbydockingandmoleculardynamics AT papiachowdhury effectivityofrepurposeddrugsagainstsarscov2infectionsahopeforcovid19inhibitormodellingstudiesbydockingandmoleculardynamics |