2021
DOI: 10.3390/pr9101814
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Identifying the Most Potent Dual-Targeting Compound(s) against 3CLprotease and NSP15exonuclease of SARS-CoV-2 from Nigella sativa: Virtual Screening via Physicochemical Properties, Docking and Dynamic Simulation Analysis

Abstract: Background: The outbreak of the coronavirus (SARS-CoV-2) has drastically affected the human population and caused enormous economic deprivation. It belongs to the β-coronavirus family and causes various problems such as acute respiratory distress syndrome and has resulted in a global pandemic. Though various medications have been under trial for combating COVID-19, specific medicine for treating COVID-19 is unavailable. Thus, the current situation urgently requires effective treatment modalities. Nigella sativ… Show more

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Cited by 9 publications
(11 citation statements)
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References 45 publications
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“…Importantly, oleuropein has shown a strong hydrogen bonding with all these sub-pockets via THR26 (S2 catalytic center and S5), SER46 (S5), SER144 (S1), MET 165 (S1, S3, and S4), GLU166 (S1 and S4), ARG188 (S3 and S4), THR190 (S4), GLN192 (S4), and PHE 140 (S1). THR26 is part of the S2 catalytic center of 3CL pro and has been reported along with GLU166 and GLN189 as a crucial amino acid for 3CL pro targeting [ 10 , 38 , 39 ]. Even native ligand re-docking also suggested the involvement of GLU166, THR190, and PHE140 amino acid residues in hydrogen bonding.…”
Section: Resultsmentioning
confidence: 99%
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“…Importantly, oleuropein has shown a strong hydrogen bonding with all these sub-pockets via THR26 (S2 catalytic center and S5), SER46 (S5), SER144 (S1), MET 165 (S1, S3, and S4), GLU166 (S1 and S4), ARG188 (S3 and S4), THR190 (S4), GLN192 (S4), and PHE 140 (S1). THR26 is part of the S2 catalytic center of 3CL pro and has been reported along with GLU166 and GLN189 as a crucial amino acid for 3CL pro targeting [ 10 , 38 , 39 ]. Even native ligand re-docking also suggested the involvement of GLU166, THR190, and PHE140 amino acid residues in hydrogen bonding.…”
Section: Resultsmentioning
confidence: 99%
“…In addition, olive leaves (whose major constituent is oleuropein) have been used as a co-therapy for COVID-19 patients [ 11 , 12 , 13 , 14 ]. It is noteworthy to mention that before selecting oleuropein for the present study the authors have explored dithymoquinone as a potent multi-target candidate against SARS-CoV-2 [ 10 ] and achieved some worthy outcomes on dithymoquinone analogues designed against neuro-COVID [unpublished data]. The neurological impact of COVID-19 is a well-established fact.…”
Section: Resultsmentioning
confidence: 99%
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“…Overall, the findings suggested that compound ( 4 ) remained inside the binding cavity of 3CL pro , TLR4 and PREP in a stable conformation. It is worth mentioning that the authors earlier screened out DTQ from Nigella sativa as the multi-targeting compound against COVID-19 [ 10 ]. In addition, DTQ has shown the potential to inhibit the viral-host interaction for the SARS-CoV-2 infection [ 47 ].…”
Section: Resultsmentioning
confidence: 99%
“…Thus, targeting TLR-4 may be effective [ 4 , 8 , 9 ]. It is to be noted that our team recently discovered dithymoquinone (DTQ) as a potent dual-targeting agent against SARS-CoV-2 [ 10 ]. Furthermore, different DTQ analogues were designed to explore their potency against 3CL pro (3-chymotrypsin like protease), TLR4 and PREP (prolyl oligopeptidases) in the current study.…”
Section: Introductionmentioning
confidence: 99%