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Entry-inhibitory role of catechins against SARS-CoV-2 and its UK variant.
Mhatre, Susmit; Gurav, Nitisha; Shah, Mansi; Patravale, Vandana.
  • Mhatre S; Department of Pharmaceutical Science and Technology, Institute of Chemical Technology, Mumbai, Nathalal Parekh Marg, Matunga (E), Mumbai-19, Maharashtra, India. Electronic address: susmitmhatre4444@gmail.com.
  • Gurav N; School of Biosciences, University of Nottingham, Sutton Bonington, Loughborough, LE12 5RD, United Kingdom. Electronic address: nitisha.gurav@gmail.com.
  • Shah M; Department of Pharmaceutical Science and Technology, Institute of Chemical Technology, Mumbai, Nathalal Parekh Marg, Matunga (E), Mumbai-19, Maharashtra, India. Electronic address: shahmn98@gmail.com.
  • Patravale V; Department of Pharmaceutical Science and Technology, Institute of Chemical Technology, Mumbai, Nathalal Parekh Marg, Matunga (E), Mumbai-19, Maharashtra, India. Electronic address: vb.patravale@ictmumbai.edu.in.
Comput Biol Med ; 135: 104560, 2021 08.
Article in English | MEDLINE | ID: covidwho-1263240
ABSTRACT

BACKGROUND:

The global pandemic caused by a RNA virus capable of infecting humans and animals, has resulted in millions of deaths worldwide. Severe acute respiratory syndrome corona virus 2 (SARS-CoV-2) infects the lungs, and the gastrointestinal tract to some extent. Rapid structural mutations have increased the virulence and infectivity of the virus drastically. One such mutated strain known as the UK variant has caused many deaths in the United Kingdom.

HYPOTHESIS:

Among several indigenous natural ingredients used for prevention and cure of many diseases, the catechins have been reported for their antiviral activity, even against SARS-CoV-2. Characteristic mutations present on the spike protein have presented the newer strain its enhanced infectivity. The spike protein helps the virus bind to ACE2 receptor of the host cell and hence is a drug target. Catechins have been reported for their entry-inhibitory activity against several viruses.

METHOD:

In this study, we performed molecular docking of different catechins with the wild and mutant variants of the spike protein of SARS-CoV-2. The stability of the best docked complexes was validated using molecular dynamics simulation.

RESULTS:

The in-silico studies show that the catechins form favourable interactions with the spike protein and can potentially impair its function. Epigallocatechin gallate (EGCG) showed the best binding among the catechins against both the strains. Both the protein-ligand complexes were stable throughout the simulation time frame.

CONCLUSION:

The outcomes should encourage further exploration of the antiviral activity of EGCG against SARS-CoV-2 and its variants.
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Full text: Available Collection: International databases Database: MEDLINE Main subject: Catechin / Spike Glycoprotein, Coronavirus / SARS-CoV-2 Type of study: Prognostic study Topics: Variants Language: English Journal: Comput Biol Med Year: 2021 Document Type: Article

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Full text: Available Collection: International databases Database: MEDLINE Main subject: Catechin / Spike Glycoprotein, Coronavirus / SARS-CoV-2 Type of study: Prognostic study Topics: Variants Language: English Journal: Comput Biol Med Year: 2021 Document Type: Article