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Manuscript and Supporting Information.pdf (4.84 MB)
An In-Silico Study on Selected Organosulfur Compounds as Potential Drugs for SARS-CoV-2 Infection via Binding Multiple Drug Targets
Preprints are manuscripts made publicly available before they have been submitted for formal peer review and publication. They might contain new research findings or data. Preprints can be a draft or final version of an author's research but must not have been accepted for publication at the time of submission.
The emerging paradigm shift
from ‘one molecule, one target, for one disease’ towards ‘multi-targeted small
molecules’ has paved an ingenious pathway in drug discovery in recent years.
This idea has been extracted for the investigation of competent drug molecules
for the unprecedented COVID-19 pandemic which became the greatest global health
crisis now. Perceiving the importance of organosulfur compounds against
SARS-CoV-2 from the drugs under clinical trials, a class of organosulfur
compounds effective against SARS-CoV were selected and studied the interaction
with multiple proteins of the SARS-CoV-2. One compound displayed inhibition
against five proteins (both structural and non-structural) of the virus namely,
main protease, papain-like protease, spike protein, helicase and RNA dependent
RNA polymerase. Consequently, this compound
emanates as a potential candidate for treating the virulent disease. The pharmacokinetics, ADMET properties and
target prediction studies carried out in this work further inflamed the
versatility of the compound and urge to execute in-vitro and in-vivo
analysis on SARS-CoV-2 in the future.