Virtual screening of curcumin and its analogs against the spike surface glycoprotein of SARS-CoV-2 and SARS-CoV

Patel, Ashish; Rajendran, Malathi; Shah, Ashish; Patel, Harnisha; Pakala, Suresh B.; Karyala, Prashanthi

doi:10.1080/07391102.2020.1868338

Cited by 34 publications

(28 citation statements)

References 26 publications

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“…Interestingly, none of these polyphenols down-regulated the expression of hACE2 at the protein level in A549 cells. This part of our study supports previously published computational prediction by Patel et al and Jena et al [37,38]. Also, Zhang et al, through docking screening, found that TF-3 could directly bind to the ACE2 receptor [46].…”

Section: Plos Onesupporting

confidence: 93%

“…According to Patel et al ., curcumin and its derivatives showed high binding affinity to the RBD of SARS-CoV-2, with ΔG (i.e., binding energy) between -10.01 to -5.33 kcal/mol. Based on a binding energy that resembles that of synthetic drugs, and also pharmacokinetic parameters, these researchers identified curcumin as a candidate for SARS-CoV-2 spike protein inhibition [ 37 ]. Moreover, Jena et al .…”

Section: Discussionmentioning

confidence: 99%

“…and Jena et al . [ 37 , 38 ]. Also, Zhang et al ., through docking screening, found that TF-3 could directly bind to the ACE2 receptor [ 46 ].…”

Section: Discussionmentioning

confidence: 99%

“…According to Patel et al, curcumin and its derivatives showed high binding affinity to the RBD of SARS-CoV-2, with ΔG (i.e., binding energy) between -10.01 to -5.33 kcal/mol. Based on a binding energy that resembles that of synthetic drugs, and also pharmacokinetic parameters, these researchers identified curcumin as a candidate for SARS-CoV-2 spike protein inhibition [37]. Moreover, Jena et al reported on catechin and curcumin, which have dual binding affinity, i.e., they bind to viral spike protein as well as to hACE2, although catechin's binding affinity is greater (i.e., cathechin: -7.9 kcal/mol and -7.8 kcal/mol; curcumin: -10.5 kcal/mol and -8.9 kcal/mol, respectively) [38].…”

Section: Plos Onementioning

confidence: 99%

“…It is also a well-known fact that their adequate intake may help to modulate immune responses and resistance to infection. The efficacy of polyphenols as antiviral compounds has been frequently reported, and there is an enormous potential in exploring their antiviral properties, since they are commonly recognized as safe and effective in substituting for, or in serving as an adjunct treatment to, conventional therapies [32][33][34][35][36][37][38][39][40][41][42][43][44][45][46][47][48][49][50]. Although, there is already substantial information about polyphenols' activity against SARS-CoV-2, most of these results are derived from computational modeling and computational predictions, and their capability as anti-SARS-CoV-2 agents still needs to be scientifically and clinically evaluated.…”

Section: Introductionmentioning

confidence: 99%

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Phenolic compounds disrupt spike-mediated receptor-binding and entry of SARS-CoV-2 pseudo-virions

et al. 2021

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In the pursuit of suitable and effective solutions to SARS-CoV-2 infection, we investigated the efficacy of several phenolic compounds in controlling key cellular mechanisms involved in its infectivity. The way the SARS-CoV-2 virus infects the cell is a complex process and comprises four main stages: attachment to the cognate receptor, cellular entry, replication and cellular egress. Since, this is a multi-part process, it creates many opportunities to develop effective interventions. Targeting binding of the virus to the host receptor in order to prevent its entry has been of particular interest. Here, we provide experimental evidence that, among 56 tested polyphenols, including plant extracts, brazilin, theaflavin-3,3’-digallate, and curcumin displayed the highest binding with the receptor-binding domain of spike protein, inhibiting viral attachment to the human angiotensin-converting enzyme 2 receptor, and thus cellular entry of pseudo-typed SARS-CoV-2 virions. Both, theaflavin-3,3’-digallate at 25 μg/ml and curcumin above 10 μg/ml concentration, showed binding with the angiotensin-converting enzyme 2 receptor reducing at the same time its activity in both cell-free and cell-based assays. Our study also demonstrates that brazilin and theaflavin-3,3’-digallate, and to a still greater extent, curcumin, decrease the activity of transmembrane serine protease 2 both in cell-free and cell-based assays. Similar pattern was observed with cathepsin L, although only theaflavin-3,3’-digallate showed a modest diminution of cathepsin L expression at protein level. Finally, each of these three compounds moderately increased endosomal/lysosomal pH. In conclusion, this study demonstrates pleiotropic anti-SARS-CoV-2 efficacy of specific polyphenols and their prospects for further scientific and clinical investigations.

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Section: Plos Onesupporting

confidence: 93%

Section: Discussionmentioning

confidence: 99%

“…and Jena et al . [ 37 , 38 ]. Also, Zhang et al ., through docking screening, found that TF-3 could directly bind to the ACE2 receptor [ 46 ].…”

Section: Discussionmentioning

confidence: 99%

Section: Plos Onementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Phenolic compounds disrupt spike-mediated receptor-binding and entry of SARS-CoV-2 pseudo-virions

et al. 2021

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Implication of in silico studies in the search for novel inhibitors against SARS‐CoV‐2

Ali¹,

Alom²,

Shakya

et al. 2022

Archiv der Pharmazie

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Corona Virus Disease-19 (COVID-19) is a pandemic disease mainly caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). It had spread from Wuhan, China, in late 2019 and spread over 222 countries and territories all over the world. Earlier, at the very beginning of COVID-19 infection, there were no approved medicines or vaccines for combating this disease, which adversely affected a lot of individuals worldwide. Although frequent mutation leads to the generation of more deadly variants of SARS-CoV-2, researchers have developed several highly effective vaccines that were approved for emergency use by the World Health Organization (WHO), such as mRNA-1273 by Moderna, BNT162b2 by Pfizer/BioNTech, Ad26.-COV2.S by Janssen, AZD1222 by Oxford/AstraZeneca, Covishield by the Serum Institute of India, BBIBP-CorV by Sinopharm, coronaVac by Sinovac, and Covaxin by Bharat Biotech, and the first US Food and Drug Administration-approved antiviral drug Veklury (remdesivir) for the treatment of COVID-19. Several waves of COVID-19 have already occurred worldwide, and good-quality vaccines and medicines should be available for ongoing as well as upcoming waves of the pandemic.Therefore, in silico studies have become an excellent tool for identifying possible ligands that could lead to the development of safer medicines or vaccines. Various phytoconstituents from plants and herbs with antiviral properties are studied further to obtain inhibitors of SARS-CoV-2. In silico screening of various molecular databases like PubChem, ZINC, Asinex Biol-Design Library, and so on has been performed extensively for finding effective ligands against targets. Herein, in silico studies carried out by various researchers are summarized so that one can easily find the best molecule for further in vitro and in vivo studies.

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Curcumin as a natural potential drug candidate against important zoonotic viruses and prions: A narrative review

Azarkar,

Abedi,

Lavasani

et al. 2024

Phytotherapy Research

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Zoonotic diseases are major public health concerns and undeniable threats to human health. Among Zoonotic diseases, zoonotic viruses and prions are much more difficult to eradicate, as they result in higher infections and mortality rates. Several investigations have shown curcumin, the active ingredient of turmeric, to have wide spectrum properties such as anti‐microbial, anti‐vascular, anti‐inflammatory, anti‐tumor, anti‐neoplastic, anti‐oxidant, and immune system modulator properties. In the present study, we performed a comprehensive review of existing in silico, in vitro, and in vivo evidence on the antiviral (54 important zoonotic viruses) and anti‐prion properties of curcumin and curcuminoids in PubMed, Google Scholar, Science Direct, Scopus, and Web of Science databases. Database searches yielded 13,380 results, out of which 216 studies were eligible according to inclusion criteria. Of 216 studies, 135 (62.5%), 24 (11.1%), and 19 (8.8%) were conducted on the effect of curcumin and curcuminoids against SARS‐CoV‐2, Influenza A virus, and dengue virus, respectively. This review suggests curcumin and curcuminoids as promising therapeutic agents against a wide range of viral zoonoses by targeting different proteins and signaling pathways.

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Virtual screening of curcumin and its analogs against the spike surface glycoprotein of SARS-CoV-2 and SARS-CoV

Cited by 34 publications

References 26 publications

Phenolic compounds disrupt spike-mediated receptor-binding and entry of SARS-CoV-2 pseudo-virions

Phenolic compounds disrupt spike-mediated receptor-binding and entry of SARS-CoV-2 pseudo-virions

Implication of in silico studies in the search for novel inhibitors against SARS‐CoV‐2

Curcumin as a natural potential drug candidate against important zoonotic viruses and prions: A narrative review

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