Virtual Screening Reveals Potential Anti-Parasitic Drugs Inhibiting the Receptor Binding Domain of SARS-CoV-2 Spike protein
Muthusamy et al., Journal of Virology & Antiviral Research
Muthusamy et al., Virtual Screening Reveals Potential Anti-Parasitic Drugs Inhibiting the Receptor Binding Domain of SARS-CoV-2.., Journal of Virology & Antiviral Research
In Silico study identifying 32 anti-parisitic compounds effectively inhibiting the RBD of the SARS-CoV-2 spike protein, with ivermectin being one of the top compounds.
Muthusamy et al., 8 Jul 2021, peer-reviewed, 5 authors.
In Silico studies are an important part of preclinical research, however results may be very different in vivo.
Abstract: Muthusamy et al., J Virol Antivir Res 2021, 10:4
Journal of Virology &
Antiviral Research
Research Article
Virtual Screening Reveals
Potential Anti-Parasitic Drugs
Inhibiting the Receptor Binding
Domain of SARS-CoV-2 Spike
protein
Sathya Muthusamy, Hariprabu Gopal, Thiliban Manivarma,
Satya Narayan Pradhan, Prince. R. Prabhu*
Abstract
The 2019’s COVID-19 outbreak which spread to over 200 countries
across the globe had its origin from the 2002’s SARS-CoV-1
epidemic. The corona viruses are single stranded positive sense RNA
viruses with 4 structural proteins such as spike(S), membrane(M),
envelope(E) and nucleocapsid(N) proteins and 16 non-structural
proteins (NSPs). The spike(S) protein is a homo-trimer protruding
from the viral surface comprising 2 subunits namely, the S1 and
S2 where the S1 subunit consists of the receptor binding domain
(RBD) and the S2 subunit consists of the fusion peptide. The spike
glycoprotein is considered as the most desired pharmacological
target for drug designing, thus blocking the viral entry into the host.
Computer-Aided Drug Designing significantly reduces the cost and
time in drug discovery compared to the in-vitro methods. Hence in
our study, we have performed a virtual screening of the complete
set of anti-parasitic drugs using the popular molecular docking tool,
Autodock vina with an aim to repurpose the potential hits for the
SARS-CoV-2 infection. The repurposed drugs are advantageous
for their easy and immediate access owing to their already proven
safety records in toxicity and hence are better than novel drugs.
Our results revealed 32 anti-parasitic compounds crossing our
threshold binding affinity with selamectin, ivermectin, artefenomel,
moxidectin, posaconazole, imidocarb, piperaquine, cepharantine,
betulinic acid and atovaquone at the top of the list and occupying the
three different electrostatic regions in the RBD. Further optimization
strategies and in-vitro trials could make our potential anti-parasitic
hits, a potential cure for the SARS-CoV-2 infection.
Keywords
Virtual screening; SARS-CoV-2; COVID-19; Spike protein; Receptor
Binding Domain; Autodock Vina, Antiparasitic drugs; Anti-viral;
Repurposed drugs.
Abbreviations
COVID-19: COrona VIrus Disease 2019; SARS-CoV-1: Severe
Acute Respiratory Syndrome-Corona Virus-1; SARS-CoV-2:
Severe Acute Respiratory Syndrome-Corona Virus-2; S protein:
Spike protein; RBD:Receptor Binding Domain; ACE-2: Angiotensin
Converting Enzyme-2; NSP: Non Structural Protein; RNA: Ribo
Nucleic Acid; CDC: Centre for Disease Control and Prevention;
WHO: World Health Organization; RT-PCR: Reverse Transcription
*Corresponding author: Prince. R. Prabhu, Department of Biotechnology, Anna
University, Chennai--600025, Email: princeprp@gmail.com, Phone: +91 9840924463
Received: June 13, 2021 Accepted: July 08, 2021 Published: July 08, 2021
International Publisher of Science,
Technology and Medicine
A SciTechnol Journal
Polymerase Chain Reaction; GISAID: Global Initiative on Sharing
All Influenza Data; HR-1: Heptad Repeat 1; HR-2: Heptad Repeat
2; CADD: Computer-Aided Drug Design; FDA: Food and Drug
Administration; GABA: Gamma-Amino Butyric Acid; CNS: Central
Nervous System; BBB: Blood Brain Barrier; CASF: Comparative
Assessment of Scoring Function; PDB: Protein Data Bank; SDF:
Structure Data File; cryo-EM: cryogenic Electron Microscopy; RCSB:
Research Collaboratory for Structural Bioinformatics; C-I-TASSER:
Contact-guided Iterative Threading ASSembly..
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