In Silico Docking Studies of Antimalarial Drug Hydroxychloroquine to SARS-CoV Proteins :An Emerging Pandemic Worldwide
Priyanka H. Jokhakar, Rishee Kalaria, Hiren K. Patel
Abstract
This computational study comprises screening and prediction of interaction of
selected antimalarial drug hydroxychloroquine with targeted two proteins of coronavirus.
One is SARS enveloped E pantameric ion channel protein and another is SARS-CoV-2
main apoprotein protease. Both are vital for viral attachment and entry to the host cell for
infection. After molecular protein docking with different confirmations, stable interacting
complex of ligand and macromolecules were obtained. Interacting Lysine, Threonine and
Tyrosine of E protein were found for participation of stable interaction with selected drug
having docking affinity energy of -6.3kcal/mol. For apoprotein protease stable confirmation
was screened out having bonding Threonine residue with same drug of energy -6.0
kcal/mol. Irreversible covalent bond formation and van der Waals interaction favours the
selectivity and stability of both targeted proteins towards selected drug. Conventional as
well as hydrophobic interactions are found in Ligplot and Discovery studio analysis also
indicates stabilized confirmations between ligand and drug. Thus, this study delivers the
putative mechanism of the drug interactions to target proteins hence comprising landmark
for future investigation for antimalarial hydroxychloroquine as anti COVID 19 drug in this
experimental time.
CORDITE (CORona Drug InTEractions database) collects and aggregates data from PubMed, MedRxiv, BioRxiv, ChemRxiv and PMC for SARS-CoV-2. Its main focus is set on drug interactions either addressing viral proteins or human proteins that could be used to treat COVID.
It collects and provides up-to-date information on computational predictions, in vitro, as well as in vivo study data.
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