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Neutralization of SARS-CoV-2 Spike Protein via Natural Compounds: A Multilayered High Throughput Virtual Screening Approach.
Dhasmana, Anupam; Kashyap, Vivek K; Dhasmana, Swati; Kotnala, Sudhir; Haque, Shafiul; Ashraf, Ghulam Md; Jaggi, Meena; Yallapu, Murali M; Chauhan, Subhash C.
  • Dhasmana A; Department of Immunology and Microbiology, School of Medicine, The University of Texas Rio Grande Valley, McAllen, TX 78539, United States.
  • Kashyap VK; Department of Immunology and Microbiology, School of Medicine, The University of Texas Rio Grande Valley, McAllen, TX 78539, United States.
  • Dhasmana S; School of Biotechnology, Gautam Buddha University, Greater Nodia, India.
  • Kotnala S; Department of Immunology and Microbiology, School of Medicine, The University of Texas Rio Grande Valley, McAllen, TX 78539, United States.
  • Haque S; Research and Scientific Studies Unit, College of Nursing and Allied Health Sciences, Jazan University, Jazan, Saudi Arabia.
  • Ashraf GM; King Fahd Medical Research Center, King Abdulaziz University, Jeddah, Saudi Arabia.
  • Jaggi M; Department of Immunology and Microbiology, School of Medicine, The University of Texas Rio Grande Valley, McAllen, TX 78539, United States.
  • Yallapu MM; Department of Immunology and Microbiology, School of Medicine, The University of Texas Rio Grande Valley, McAllen, TX 78539, United States.
  • Chauhan SC; Department of Immunology and Microbiology, School of Medicine, The University of Texas Rio Grande Valley, McAllen, TX 78539, United States.
Curr Pharm Des ; 26(41): 5300-5309, 2020.
Article in English | MEDLINE | ID: covidwho-1073205
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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.
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Full text: Available Collection: International databases Database: MEDLINE Main subject: Antiviral Agents / COVID-19 Type of study: Prognostic study Topics: Vaccines Limits: Humans Language: English Journal: Curr Pharm Des Journal subject: Pharmacy Year: 2020 Document Type: Article Affiliation country: 1381612826999200820162937

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Antiviral Agents / COVID-19 Type of study: Prognostic study Topics: Vaccines Limits: Humans Language: English Journal: Curr Pharm Des Journal subject: Pharmacy Year: 2020 Document Type: Article Affiliation country: 1381612826999200820162937