In silico identification of potential inhibitors against main protease of SARS-CoV-2 6LU7 from Andrographis panniculata via molecular docking, binding energy calculations and molecular dynamics simulation studies
| Autor: | Mohammed Alsaidan, Balakarthikeyan Janani, Mohammad Shahid, Mayakrishnan Vijayakumar, Priya Kannappan, Senthil Renganathan, Abubucker Peer Mohideen, Sameer Al-Ghamdi, Thiyagarajan Ramesh, Mohamed A. Abdelaziz |
|---|---|
| Rok vydání: | 2022 |
| Předmět: |
Drug
food.ingredient QH301-705.5 medicine.medical_treatment In silico media_common.quotation_subject Andrographolide Binding energy Computational biology CNS central nervous system ACE 2 Angiotensin Converting Enzyme chemistry.chemical_compound food natural compounds medicine Biology (General) COVID-19 coronavirus disease 2019 ADME media_common SARS-CoV-2 Severe acute respiratory syndrome coronavirus 2 Protease SARS-CoV-2 Chemistry andrographolide diterpenoids Ligand (biochemistry) molecular dynamic simulations Andrographis Mpro Main protease COVID-19 (6LU7) Corona Original Article General Agricultural and Biological Sciences |
| Zdroj: | Saudi Journal of Biological Sciences Saudi Journal of Biological Sciences, Vol 29, Iss 1, Pp 18-29 (2022) |
| ISSN: | 1319-562X |
| DOI: | 10.1016/j.sjbs.2021.10.060 |
| Popis: | Background The ongoing global outbreak of new corona virus (SARS-CoV-2) has been recognized as global public health concern since it causes high morbidity and mortality every day. Due to the rapid spreading and re-emerging, we need to find a potent drug against SARS-CoV-2. Synthetic drugs, such as hydroxychloroquine, remdisivir have paid more attention and the effects of these drugs are still under investigation, due to their severe side effects. Therefore, the aim of the present study was performed to identify the potential inhibitor against main protease SARS-CoV-2 6LU7. Objective In this study, RO5, ADME properties, molecular dynamic simulations and free binding energy prediction were mainly investigated. Results The molecular docking study findings revealed that andrographolide had higher binding affinity among the selected natural diterpenoids compared to co-crystal native ligand inhibitor N3. The persistent inhibition of Ki for diterpenoids was analogous. Furthermore, the simulations of molecular dynamics and free binding energy findings have shown that andrographolide possesses a large amount of dynamic properties such as stability, flexibility and binding energy. Conclusion In conclusion, findings of the current study suggest that selected diterpenoids were predicted to be the significant phytonutrient-based inhibitor against SARS-CoV-2 6LU7 (Mpro). However, preclinical and clinical trials are needed for the further scientific validation before use. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|