Inhibition of multiple SARS-CoV-2 proteins by an antiviral biomolecule, seselin from Aegle marmelos deciphered using molecular docking analysis

Nivetha, Ramanathan; Bhuvaragavan, Sreeramulu; Janarthanan, Sundaram

doi:10.21203/rs.3.rs-31134/v1

Cited by 13 publications

(9 citation statements)

References 20 publications

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“…This plant produces a bioactive compound named seselin having activity against multiple targets of SARS-CoV-2. In silico molecular docking study showed that seselin has inhibitory potential to the receptors SARS-CoV-2S protein (binding energy: 6.6 kcal/mol), COVID-19 main protease (−6.9 kcal/mol), and free enzyme of the SARS-CoV-2 (2019-nCoV) main protease (−6.7 kcal/mol) ( Nivetha et al, 2021 ).…”

Section: Antiviral Plants Of Bangladeshmentioning

confidence: 99%

A Review of Medicinal Plants with Antiviral Activity Available in Bangladesh and Mechanistic Insight Into Their Bioactive Metabolites on SARS-CoV-2, HIV and HBV

et al. 2021

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Currently, viral infection is the most serious health issue which causing unexpected higher rate of death globally. Many viruses are not yet curable, such as corona virus-2 (SARS-CoV-2), human immunodeficiency virus (HIV), hepatitis virus, human papilloma virus and so others. Furthermore, the toxicities and ineffective responses to resistant strains of synthetic antiviral drugs have reinforced the search of effective and alternative treatment options, such as plant-derived antiviral drug molecules. Therefore, in the present review, an attempt has been taken to summarize the medicinal plants reported for exhibiting antiviral activities available in Bangladesh along with discussing the mechanistic insights into their bioactive components against three most hazardous viruses, namely SARS-CoV-2, HIV, and HBV. The review covers 46 medicinal plants with antiviral activity from 25 families. Among the reported 79 bioactive compounds having antiviral activities isolated from these plants, about 37 of them have been reported for significant activities against varieties of viruses. Hesperidin, apigenin, luteolin, seselin, 6-gingerol, humulene epoxide, quercetin, kaempferol, curcumin, and epigallocatechin-3-gallate (EGCG) have been reported to inhibit multiple molecular targets of SARS-CoV-2 viral replication in a number of in silico investigations. Besides, numerous in silico, in vitro, and in vivo bioassays have been demonstrated that EGCG, anolignan-A, and B, ajoene, curcumin, and oleanolic acid exhibit anti-HIV activity while piperine, ursolic acid, oleanolic acid, (+)-cycloolivil-4′-O-β-d-glucopyranoside, quercetin, EGCG, kaempferol, aloin, apigenin, rosmarinic acid, andrographolide, and hesperidin possess anti-HBV activity. Thus, the antiviral medicinal plants and the isolated bioactive compounds may be considered for further advanced investigations with the aim of the development of effective and affordable antiviral drugs.

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Section: Antiviral Plants Of Bangladeshmentioning

confidence: 99%

A Review of Medicinal Plants with Antiviral Activity Available in Bangladesh and Mechanistic Insight Into Their Bioactive Metabolites on SARS-CoV-2, HIV and HBV

et al. 2021

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“…The potential activity of curcumin against SARS-CoV-2 has been demonstrated by (14), using the molecular docking method to determine the affinity of binding between the active molecule and COVID-19 proteases[A12] 15,16 . 6LU7 AND 6Y2E expressed in kcal/mol obtain favorable results and recommend the plant species for future studies[A13] [17][18][19] . Due to its various properties, curcumin has the potential for the development of new drugs 4 .…”

Section: Background Medicinal Plants Speciesmentioning

confidence: 99%

Potential bioactive compounds of medicinal plants against new Coronavirus (SARS-CoV-2): A review

Manzano

Tivillin

Chóez-Guaranda

et al. 2021

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Nowadays, COVID-19 cases are growing worldwide, and there is no evidence of an effective drug to combat the new SARS-CoV-2 virus. In this sense, medicinal plants as an alternative treatment are being used without control to handle the pandemic situation. Therefore, bioactive compounds against Coronavirus of medicinal plant species that grow in Ecuador are discussed. The plant species described in this review are Azadirachta indica, Cinchona pubescens, Coriandrum sativum, Cúrcuma longa, Eucalyptus spp, Morus alba, and Salvia rosmarinus[A3] ; and compunds are curcumin, coriandrin, deoxynojirimycin, kuwanon G, mulberroside A, oleanolic acid, rosmarinic acid, ursolic acid, quinine, eucalyptol, and jensenone.

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“… 60 Seselin showed efficacy against multiple targets of SARS-COV-2 such as spike protein and M pro . 61 However, evidence of these compounds for the treatment of COVID-19 is lacking. Therefore, these compounds were studied for their inhibitory action against SARS-CoV-2 RdRp.…”

Section: Introductionmentioning

confidence: 99%

In Silico Exploration of Phytoconstituents From Phyllanthus emblica and Aegle marmelos as Potential Therapeutics Against SARS-CoV-2 RdRp

Pandey

Lokhande

Swamy

et al. 2021

Bioinform Biol Insights

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Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) worldwide has increased the importance of computational tools to design a drug or vaccine in reduced time with minimum risk. Earlier studies have emphasized the important role of RNA-dependent RNA polymerase (RdRp) in SARS-CoV-2 replication as a potential drug target. In our study, comprehensive computational approaches were applied to identify potential compounds targeting RdRp of SARS-CoV-2. To study the binding affinity and stability of the phytocompounds from Phyllanthus emblica and Aegel marmelos within the defined binding site of SARS-CoV-2 RdRp, they were subjected to molecular docking, 100 ns molecular dynamics (MD) simulation followed by post-simulation analysis. Furthermore, to assess the importance of features involved in the strong binding affinity, molecular field-based similarity analysis was performed. Based on comparative molecular docking and simulation studies of the selected phytocompounds with SARS-CoV-2 RdRp revealed that EBDGp possesses a stronger binding affinity (−23.32 kcal/mol) and stability than other phytocompounds and reference compound, Remdesivir (−19.36 kcal/mol). Molecular field-based similarity profiling has supported our study in the validation of the importance of the presence of hydroxyl groups in EBDGp, involved in increasing its binding affinity toward SARS-CoV-2 RdRp. Molecular docking and dynamic simulation results confirmed that EBDGp has better inhibitory potential than Remdesivir and can be an effective novel drug for SARS-CoV-2 RdRp. Furthermore, binding free energy calculations confirmed the higher stability of the SARS-CoV-2 RdRp-EBDGp complex. These results suggest that the EBDGp compound may emerge as a promising drug against SARS-CoV-2 and hence requires further experimental validation.

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Inhibition of multiple SARS-CoV-2 proteins by an antiviral biomolecule, seselin from Aegle marmelos deciphered using molecular docking analysis

Cited by 13 publications

References 20 publications

A Review of Medicinal Plants with Antiviral Activity Available in Bangladesh and Mechanistic Insight Into Their Bioactive Metabolites on SARS-CoV-2, HIV and HBV

A Review of Medicinal Plants with Antiviral Activity Available in Bangladesh and Mechanistic Insight Into Their Bioactive Metabolites on SARS-CoV-2, HIV and HBV

Potential bioactive compounds of medicinal plants against new Coronavirus (SARS-CoV-2): A review

In Silico Exploration of Phytoconstituents From Phyllanthus emblica and Aegle marmelos as Potential Therapeutics Against SARS-CoV-2 RdRp

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