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Molecular docking analysis of novel quercetin derivatives for combating SARS-CoV-2



Rageh K. Hussein*, Mohammad Marashdeh & Ahmed M. El-Khayatt



Department of Physics, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh, Saudi Arabia; *Corresponding author



Rageh K. Hussein - E-mail: rahussein@imamu.edu.sa

Mohammad Marashdeh -E-mail: mwmarashdeh@imamu.edu.sa

Ahmed M. El-Khayatt - E-mail: AMElhayatt@imamu.edu.sa


Article Type

Research Article



Received February 1, 2023; Revised February 28, 2023; Accepted February 28, 2023, Published February 28, 2023



Quercetin belongs to the flavonoid family, which is one of the most frequent types of plant phenolics. This flavonoid compound is a natural substance having a number of pharmacological effects, including anticancer and antioxidant capabilities, as well as being a strong inhibitor of various toxicologically important enzymes. We discuss the potential of newly recently synthesized quercetin-based derivatives to inhibit SARS-CoV-2 protein. ADMET analysis indicated that all of the studied compounds had low toxicities and good absorption and solubility properties. The molecular docking results revealed that the propensity for binding to SARS-CoV-2 main protease is extraordinary. The results are remarkable not only for the binding energy values, which outperform several compounds in prior studies, but also for the number of hydrogen bonds formed. Compound 7a was capable of forming 10 strong hydrogen bonds as well as interact to the protein receptor with a binding energy of -7.79 kcal/mol. Therefore, these compounds should be highlighted in further experimental studies in the context of treating SARS-CoV-2 infection and its effects.



Quercetin-based derivatives; SARS-CoV-2; ADMET prediction, molecular docking.



      Hussein et al. Bioinformation 19(2): 178-183 (2023)


Edited by

P Kangueane






Biomedical Informatics



This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.