Discovery of Some Antiviral Natural products to fight against Novel Corona Virus (SARS-CoV-2) using Insilico approach

Abstract

Background: Novel Corona virus is a type of enveloped viruses with a single stranded RNA enclosing helical nucleocapsid. The envelope consists of spikes on the surface which are made up of proteins through which virus enters into human cells. Until now there is no specific drug or vaccine available to treat COVID-19 infection. In this scenario, reposting of drug or active molecules may provide rapid solution to fight against this deadly disease. Objective: We had selected 30 phytoconstituents from the different plants which are reported for antiviral activities against corona virus (CoVs) and performed insilico screening to find out phytoconstituents which have potency to inhibit specific target of novel corona virus. Methods: We had perform molecular docking studies on three different proteins of novel corona virus namely COVID-19 main protease (3CL pro), papain-like protease (PL pro) and spike protein (S) attached to ACE2 binding domain. The screening of the phytoconstituents on the basis of binding affinity compared to standard drugs. The validations of screened compounds were done using ADMET and bioactivity prediction. Results: We had screened five compounds biscoclaurine, norreticuline, amentoflavone, licoricidin and myricetin using insilico approach. All compounds found safe in insilico toxicity studies. Bioactivity prediction reviles that these all compounds may act through protease or enzyme inhibition. Results of compound biscoclaurine norreticuline were more interesting as this biscoclaurine had higher binding affinity for the target 3CLpro and PLpro targets and norreticuline had higher binding affinity for the target PLpro and Spike protein. Conclusion: Our study concludes that these compounds could be further explored rapidly as it may have potential to fight against COVID-19.

Evaluating natural product compound inhibitors of SARS‐CoV‐2 main protease and spike protein target by molecular docking approach

“…The results screened for five potential, safe, low-toxic compounds: amentoflavone, biscoclaurine, licoricidin, norreticuline and myricetin. [45] The research results of Saranya Nallusamy et al also demonstrated similarities with those of our study that amentoflavone has multi-targeted inhibitory capabilities. Specifically, amentoflavone has inhibited RNA dependent RNA polymerase, spike protein and MERS main protease with free binding energies of -9.3, -8.2, -8.6 kcal/mol, respectively.…”

Attitudes, beliefs, and self-use of Kabasura Kudineer among urban and rural population in Tamil Nadu, India: A comparative cross-sectional study

“…Therefore, the author issues an overall review on organic compounds that alters growth of MERS and SARS and also their use for treatment of coronavirus. Shah et al .,[ 16 ] selected about 30 phyto-compounds from various plants which had antiviral action against coronavirus, and did in silico screening using biscoclaurine, amentoflavone, myricetin, norreticuline and licoricidin by silico approach. The result showed that the compounds have the potential to resist COVID-19.…”

Mulberry Component Kuwanon C Exerts Potent Therapeutic Efficacy In Vitro against COVID-19 by Blocking the SARS-CoV-2 Spike S1 RBD:ACE2 Receptor Interaction

“…We then investigated the binding affinity of KC for the spike S1 RBD and the ACE2 receptor using the BLItz system, and found that KC had equilibrium dissociation constants ( K D ) of 5.03 × 10 −4 M for the spike S1 RBD and 8.11 × 10 −4 M for the ACE2 receptor ( Figure 2 and Table 1 ). Collectively, most of the natural product-derived inhibitors targeting the spike S1 RBD:ACE2 receptor interaction have been investigated based on in silico simulation [ 29 , 39 , 40 , 41 , 42 , 43 ]; however, this study not only provides information on a building block of COVID-19 therapeutic agents with the MoA that inhibits SARS-CoV-2 cell entry based on the actual molecular interaction between KC and the spike S1 RBD/ACE2 receptor, it also suggests that further structural analysis of KC derivatives is warranted to obtain increased binding affinity for both proteins.…”