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http://dx.doi.org/10.25673/103336
Titel: | Synthesis and in silico investigation of organoselenium-clubbed Schiff bases as potential mpro inhibitors for the SARS-CoV-2 replication |
Autor(en): | Shaaban, Saad![]() Abdou, Aly Alhamzani, Abdulrahman G. Abou-Krisha, Mortaga M. Al-Qudah, Mahmoud A. Alaasar, Mohamed Youssef, Ibrahim Yousef, Tarek A. |
Erscheinungsdatum: | 2023 |
Art: | Artikel |
Sprache: | Englisch |
Zusammenfassung: | Since the first report of the organoselenium compound, ebselen, as a potent inhibitor of the SARS-CoV-2 Mpro main protease by Z. Jin et al. (Nature, 2020), different OSe analogs have been developed and evaluated for their anti-COVID-19 activities. Herein, organoselenium-clubbed Schiff bases were synthesized in good yields (up to 87%) and characterized using different spectroscopic techniques. Their geometries were studied by DFT using the B3LYP/6–311 (d, p) approach. Ten FDA-approved drugs targeting COVID-19 were used as model pharmacophores to interpret the binding requirements of COVID-19 inhibitors. The antiviral efficiency of the novel organoselenium compounds was assessed by molecular docking against the 6LU7 protein to investigate their possible interactions. Our results showed that the COVID-19 primary protease bound to organoselenium ligands with high binding energy scores ranging from −8.19 to −7.33 Kcal/mol for 4c and 4a to −6.10 to −6.20 Kcal/mol for 6b and 6a. Furthermore, the docking data showed that 4c and 4a are good Mpro inhibitors. Moreover, the drug-likeness studies, including Lipinski’s rule and ADMET properties, were also assessed. Interestingly, the organoselenium candidates manifested solid pharmacokinetic qualities in the ADMET studies. Overall, the results demonstrated that the organoselenium-based Schiff bases might serve as possible drugs for the COVID-19 epidemic. |
URI: | https://opendata.uni-halle.de//handle/1981185920/105288 http://dx.doi.org/10.25673/103336 |
Open-Access: | ![]() |
Nutzungslizenz: | ![]() |
Journal Titel: | Life |
Verlag: | MDPI |
Verlagsort: | Basel |
Band: | 13 |
Heft: | 4 |
Originalveröffentlichung: | 10.3390/life13040912 |
Seitenanfang: | 1 |
Seitenende: | 27 |
Enthalten in den Sammlungen: | Open Access Publikationen der MLU |
Dateien zu dieser Ressource:
Datei | Beschreibung | Größe | Format | |
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life-13-00912-v3.pdf | 12.81 MB | Adobe PDF | ![]() Öffnen/Anzeigen |