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001-es BibID:	BIBFORM120569
035-os BibID:	(Scopus)85125227083 (WoS)000790004900011
Első szerző:	Belhassan, Assia
Cím:	In silico detection of potential inhibitors from vitamins and their derivatives compounds against SARS-CoV-2 main protease by using molecular docking, molecular dynamic simulation and ADMET profiling / Assia Belhassan, Samir Chtita, Hanane Zaki, Marwa Alaqarbeh, Nada Alsakhen, Firas Almohtaseb, Tahar Lakhlifi, Mohammed Bouachrine
Dátum:	2022
ISSN:	0022-2860
Megjegyzések:	COVID-19 is a new infectious disease caused by SARS-COV-2 virus of the coronavirus Family. The identification of drugs against this serious infection is a significant requirement due to the rapid rise in the positive cases and deaths around the world. With this concept, a molecular docking analysis for vitamins and their derivatives (28 molecules) with the active site of SARS-CoV-2 main protease was carried out. The results of molecular docking indicate that the structures with best binding energy in the binding site of the studied enzyme (lowest energy level) are observed for the compounds; Folacin, Riboflavin, and Phylloquinone oxide (Vitamin K1 oxide). A Molecular Dynamic simulation was carried out to study the binding stability for the selected vitamins with the active site of SARS-CoV-2 main protease enzyme. Molecular Dynamic shows that Phylloquinone oxide and Folacin are quite unstable in binding to SARSCoV-2 main protease, while the Riboflavin is comparatively rigid. The higher fluctuations in Phylloquinone oxide and Folacin indicate that they may not fit very well into the binding site. As expected, the Phylloquinone oxide exhibits small number of H-bonds with protein and Folacin does not form a good interaction with protein. Riboflavin exhibits the highest number of Hydrogen bonds and forms consistent interactions with protein. Additionally, this molecule respect the conditions mentioned in Lipinski's rule and have acceptable ADMET proprieties which indicates that Riboflavin (Vitamin B2) could be interesting for the antiviral treatment of COVID-19.
Tárgyszavak:	Természettudományok Környezettudományok idegen nyelvű folyóiratközlemény külföldi lapban folyóiratcikk Coronavirus COVID-19 Molecular docking Molecular dynamic SARS-CoV-2 main protease Vitamins
Megjelenés:	Journal Of Molecular Structure. - 1258 (2022), p. 1-16. -
További szerzők:	Chtita, Samir Zaki, Hanane Alaqarbeh, Marwa Alsakhen, Nada Almohtaseb, Firas Lakhlifi, Tahar Bouachrine, Mohammed
Internet cím:	Szerző által megadott URL DOI Intézményi repozitóriumban (DEA) tárolt változat
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