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Original Artikel |
Datum |
Titel |
Autoren Max. 6 Autoren |
| 1 |
[GO] |
2025―Jul―21 |
Computational design of an amino-pyrazole azo dye-uranyl complex as a potential SARS-CoV-2 main protease inhibitor |
Aslı Öztürk Kiraz |
| 2 |
[GO] |
2024―Sep―25 |
Computational investigation of hydrazone derivatives as potential COVID-19 receptor inhibitors: DFT analysis, molecular docking, dynamics simulations, topological indices and ADMET profiling |
S. Sonadevi, D. Rajaraman, M. Saritha, A. Dhandapani, Peter Solo, Tony Augustine, Jain Maria Thomas, L. Athishu Anthony |
| 3 |
[GO] |
2024―Sep―19 |
Synthesis, DFT investigation, antioxidant, molecular docking and ADME-T properties of N′-(1-benzylpiperidin-4-ylidene) furan-2-carbohydrazide derivatives against SARS-CoV-2 spike proteins |
D. Rajaraman, S. Sonadevi, M. Saritha, L. Athishu Anthony |
| 4 |
[GO] |
2024―Aug―19 |
A comprehensive investigation on one-pot synthesis of imidazole derivatives: quantum computational analysis, molecular docking, molecular dynamics simulations and antiviral activity against SARS-CoV-2 |
Solo Lorin, D. Rajaraman, S. Sonadevi, Peter Solo, K. Nagaraj, K. Raja |
| 5 |
[GO] |
2024―Mai―13 |
2,4-dichloro-6-(1,4,5-triphenyl-1
H
-imidazol-2-yl) phenol: synthesis, DFT analysis, Molecular docking, molecular dynamics, ADMET properties against COVID-19 main protease (Mpro: 6WCF/6Y84/6LU7) |
S. Sonadevi, D. Rajaraman, M. Saritha, Peter Solo, L. Athishu Anthony |
| 6 |
[GO] |
2021―Jun―04 |
Effect of social distancing on super-spreading diseases: why pandemics modelling is more challenging than molecular simulation |
Xipeng Wang, Jure Dobnikar, Daan Frenkel |
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