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Neutralization of SARS-CoV-2 Spike Protein via Natural Compounds: A Multi Layered High Throughput Virtual Screening Approach.

  • Dhasmana, Anupam1
  • Kashyap, Vivek Kumar1
  • Dhasmana, Swati2
  • Kotnala, Sudhir1
  • Haque, Shafiul3
  • Ashraf, Ghulam Md4
  • Jaggi, Meena1
  • Yallapu, Murali M1
  • Chauhan, Subhash C1
  • 1 Department of Immunology and Microbiology, School of Medicine, The University of Texas Rio Grande Valley, McAllen, Texas. United States. , (United States)
  • 2 School of Biotechnology, Gautam Buddha University, Greater Nodia. India. , (India)
  • 3 Research and Scientific Studies Unit, College of Nursing and Allied Health Sciences, Jazan University, Jazan. Saudi Arabia. , (Saudi Arabia)
  • 4 King Fahd Medical Research Center, King Abdulaziz University, Jeddah. Saudi Arabia. , (Saudi Arabia)
Published Article
Current pharmaceutical design
Publication Date
Aug 20, 2020
DOI: 10.2174/1381612826999200820162937
PMID: 32867645


Previously human society has faced various unprecedented pandemics in the history and viruses have majorly held the responsibilities of those outbreaks. Furthermore, due to amplified global connection and speedy modernization, epidemic outbreaks caused by novel and re‑emergingviruses signify potential risk to community health. Despite, great advancements in immunization and drug discovery processes, still various viruses lack prophylactic vaccines and efficient antiviral therapies. Although, vaccine is prophylaxes option, but it can be not applied to infected patients, hence therapeutic interventions are urgently needed to control the ongoing global SARS-CoV-2 pandemic condition. To spot the novel antiviral therapy is of decisive importance and Mother Nature is an excellent source for such discoveries. In this article, we have implemented prompt high through-put virtual screening for vetting the best possible drug candidates from natural compounds' databases. Herein, we have implemented time tested rigorous multi-layered drug screening process to narrow down 66,969 natural compounds for the identification of potential lead(s). Druggability parameters, different docking approaches and neutralization tendency of the natural products were employed in this study to screen the best possible natural compounds from the digital libraries. The results of this study conclude that compounds PALA and HMCA are potential inhibitors of SARS-CoV-2 spike protein and can be further explored for experimental validation. Overall, the methodological approach reported in this article can be suitably used to find the potential drug candidates against SARS-CoV-2 in the burning situation of COVID-19 with less expenditure and a very short span of time. Copyright© Bentham Science Publishers; For any queries, please email at [email protected]

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