| Autor: |
Rajan Rolta, Deeksha Salaria, Bhanu Sharma, Oladoja Awofisayo, Olatomide A. Fadare, Sonum Sharma, Chirag N. Patel, Vikas Kumar, Anuradha Sourirajan, David J. Baumler, Kamal Dev |
| Rok vydání: |
2021 |
| Předmět: |
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| Zdroj: |
Current pharmacology reports. 8(2) |
| ISSN: |
2198-641X |
| Popis: |
The aim of the present study was to test the binding affinity of methylxanthines (caffeine/theine, methylxanthine, theobromine, theophylline and xanthine) to three potential target proteins namely Spike protein (6LZG), main protease (6LU7) and nucleocapsid protein N-terminal RNA binding domain (6M3M) of SARS-CoV-2. Proteins and ligand were generated using AutoDock 1.5.6 software. Binding affinity of methylxanthines with SARS-CoV-2 target proteins was determined using Autodock Vina. MD simulation of the best interacting complexes was performed using GROMACS 2018.3 (in duplicate) and Desmond program version 2.0 (academic version) (in triplicate) to study the stabile interaction of protein-ligand complexes. Among the selected methylxanthines, theophylline showed the best binding affinity with all the three targets of SARS-CoV-2 (6LZG - 5.7 kcal molThe online version contains supplementary material available at 10.1007/s40495-021-00276-3. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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