Abstract
Developing new prophylactic and therapeutic agents with broad-spectrum antiviral activities is urgently needed to combat emerging human severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Since no available clinically antiviral drugs have been approved to eradicate COVID-19 as of the writing of this report, this study aimed to investigate bioactive short peptides from Allium subhirsutum L. (Hairy garlic) extracts identified through HR-LC/MS analysis that could potentially hinder the multiplication cycle of SARS-CoV-2 via molecular docking study. The obtained promising results showed that the peptides (Asn-Asn-Asn) possess the highest binding affinities of -8.4 kcal/mol against S protein, (His-Phe-Gln) of -9.8 kcal/mol and (Gln-His-Phe) of -9.7 kcal/mol towards hACE2, (Thr-Leu-Trp) of -10.3 kcal/mol and (Gln-Phe-Tyr) of -9.8 kcal/mol against furin. Additionally, the identified peptides show strong interactions with the targeted and pro-inflammatory ranging from -8.1 to -10.5 kcal/mol for NF-κB-inducing kinase (NIK), from -8.2 to -10 kcal/mol for phospholipase A2 (PLA2), from -8.0 to -10.7 kcal/mol for interleukin-1 receptor-associated kinase 4 (IRAK-4), and from -8.6 to -11.6 kcal/mol for the cyclooxygenase 2 (COX2) with Gln-Phe-Tyr model seems to be the most prominent. Results from pharmacophore, drug-likeness and ADMET prediction analyses clearly evidenced the usability of the peptides to be developed as an effective drug, beneficial for COVID-19 treatment.
Highlights
Kingdom Saudi Arabia (KSA), according to theThe recently declared pandemic coronavirus World Health Organization (WHO) as of 10 August disease 19 (COVID-19) that causes severe acute 2021 [3, 4]
We investigated the drug potential of some short natural bioactive peptides from A. subhirsutum L. extracts against SARS-CoV-2 coronavirus and pro-inflammatory proteins based on virtual screening, molecular docking, pharmacophore modeling, ADMET and target prediction approaches
Five tripeptides were identified in A. subhirsitum extracts (Table 1) with molecular weight ranging from 360.1384 g/mol (Asn-Asn-Asn) to 456.202 g/mol (Gln-Phe-Tyr)
Summary
Kingdom Saudi Arabia (KSA), according to theThe recently declared pandemic coronavirus World Health Organization (WHO) as of 10 August disease 19 (COVID-19) that causes severe acute 2021 [3, 4]. (through airborne droplets and contact with infected persons), has motivated research to find new active compounds [7,8]. Due to their large therapeutic effect, and to the lack of specific treatment against SARS-CoV-2, plantbased bioactive molecules remain the best alternative to combat the high spread of this pandemic [9,10,11,12,13,14]. Previous studies have reported that small molecules including dipeptides and tripeptides are known to possess several biological activities such as anti-inflammatory, antimicrobial, antiviral, antioxidative stress, antiapoptosis, opioid, antihypertensive, immunomodulatory and hipoglucemiante properties [15,16,17,18,19,20,21,22,23].
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