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

Author(s): Anupam Dhasmana, Vivek K. Kashyap, Swati Dhasmana, Sudhir Kotnala, Shafiul Haque, Ghulam Md. Ashraf, Meena Jaggi, Murali M. Yallapu, Subhash C. Chauhan*

Journal Name: Current Pharmaceutical Design

Volume 26 , Issue 41 , 2020


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Abstract:

Background: 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-emerging viruses signify potential risk to community health. Despite great advancements in immunization and drug discovery processes, various viruses still lack prophylactic vaccines and efficient antiviral therapies. Although, vaccine is a prophylaxes option, but it cannot be 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.

Methodology: In this article, prompt high through-put virtual screening for vetting the best possible drug candidates from natural compounds’ databases has been implemented. Herein, time tested rigorous multi-layered drug screening process to narrow down 66,969 natural compounds for the identification of potential lead(s) is implemented. 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.

Conclusion: 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-CoV2 in the burning situation of COVID-19 with less expenditure and a concise span of time.

Keywords: SARS-CoV-2, viral spike protein, Human Angiotensin Convertase Enzyme-2 (hACE-2), Natural Compounds, High Throughput Virtual Screening (HTVS), ADMET and neutralization potential.

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Article Details

VOLUME: 26
ISSUE: 41
Year: 2020
Published on: 20 August, 2020
Page: [5300 - 5309]
Pages: 10
DOI: 10.2174/1381612826999200820162937
Price: $65

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