Insighting isatin derivatives as potential antiviral agents against NSP3 of COVID-19

Mubashar Ilyas, Shabbir Muhammad, Javed Iqbal, Saniyah Amin, Abdullah G. Al-Sehemi, H. Algarni, Saleh S. Alarfaji, Mohammad Y. Alshahrani, Khurshid Ayub

Research output: Contribution to journalArticlepeer-review

6 Scopus citations


The world is now facing intolerable damage in all sectors of life because of the deadly COVID-19 pandemic caused by the severe acute respiratory syndrome coronavirus 2. The discovery and development of anti-SARS-CoV-2 drugs have become pragmatic in the time needed to fight against this pandemic. The non-structural protein 3 is essential for the replication of transcriptase complex (RTC) and may be regarded as a possible target against SARS-CoV-2. Here, we have used a comprehensive in silico technique to find potent drug molecules against the NSP3 receptor of SARS-CoV-2. Virtual screening of 150 Isatin derivatives taken from PubChem was performed based on their binding affinity estimated by docking simulations, resulting in the selection of 46 ligands having binding energy greater than −7.1 kcal/mol. Moreover, the molecular interactions of the nine best-docked ligands having a binding energy of ≥ −8.5 kcal/mol were analyzed. The molecular interactions showed that the three ligands (S5, S16, and S42) were stabilized by forming hydrogen bonds and other significant interactions. Molecular dynamic simulations were performed to mimic an in vitro protein-like aqueous environment and to check the stability of the best three ligands and NSP3 complexes in an aqueous environment. The binding energy of the S5, S16, and S42 systems obtained from the molecular mechanics Poisson–Boltzmann surface area also favor the system's stability. The MD and MM/PBSA results explore that S5, S16, and S42 are more stable and can be considered more potent drug candidates against COVID-19 disease.
Original languageEnglish (US)
JournalChemicke zvesti
StatePublished - Jun 22 2022
Externally publishedYes

Bibliographical note

KAUST Repository Item: Exported on 2022-06-29
Acknowledgements: The author from King Khalid University extends his appreciation to the Deanship of Scientific Research at King Khalid University for funding this work through Large Groups RGP.1/318/43. For computer time, this research used the resources of the Supercomputing Laboratory at King Abdullah University of Science & Technology (KAUST) in Thuwal, Saudi Arabia.
This publication acknowledges KAUST support, but has no KAUST affiliated authors.

ASJC Scopus subject areas

  • Materials Chemistry
  • Biochemistry
  • General Chemical Engineering
  • General Chemistry
  • Industrial and Manufacturing Engineering


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