Targeting a conserved pocket (n-octyl-β-D–glucoside) on the dengue virus envelope protein by small bioactive molecule inhibitors

Naresh, P.; Selvaraj, Anthonymuthu; Sundar, P. Shyam; Murugesan, Sankaran; Sathianarayanan, S.; Namboori, P. K. Krishnan; Selvaraj, Jubie

doi:10.1080/07391102.2020.1862707

Cited by 16 publications

(6 citation statements)

References 50 publications

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“…The results support the hypothesis that nonpolar sesquiterpenes, rather than oxygenated sesquiterpenes, tend to interact more with viral proteins [ 13 , 50 ]. Sesquiterpenes and monoterpenes present in the EOs studied bound to the βOG pocket of the E protein, which is located at the region for the major conformational change during viral and cellular membrane fusion [ 29 , 51 ]. The βOG pocket has been established as a target for developing antivirals [ 51 ].…”

Section: Discussionmentioning

confidence: 99%

“…Sesquiterpenes and monoterpenes present in the EOs studied bound to the βOG pocket of the E protein, which is located at the region for the major conformational change during viral and cellular membrane fusion [ 29 , 51 ]. The βOG pocket has been established as a target for developing antivirals [ 51 ]. The efficacy of monoterpenes and sesquiterpenes to suppress DENV replication has not been systematically analyzed in cell-based assays.…”

Section: Discussionmentioning

confidence: 99%

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Essential Oils from Colombian Plants: Antiviral Potential against Dengue Virus Based on Chemical Composition, In Vitro and In Silico Analyses

et al. 2022

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Currently, there are no therapies to prevent severe dengue disease. Essential oils (EOs) can serve as primary sources for research and the discovery of phytomedicines for alternative therapy. Fourteen EOs samples were obtained by distillation from six plants used in Colombian folk medicine. GC/MS analysis identified 125 terpenes. Cytopathic effect (CPE) reduction assays revealed differences in antiviral activity. EOs of Lippia alba, citral chemotype and carvone-rich fraction; Lippia origanoides, phellandrene chemotype; and Turnera diffusa, exhibited strong antiviral activity (IC50: 29 to 82 µg/mL; SI: 5.5 to 14.3). EOs of Piper aduncum, Ocimum basilicum, and L. origanoides, carvacrol, and thymol chemotypes, exhibited weak antiviral activity (32 to 53% DENV-CPE reduction at 100 µg/mL; SI > 5.0). Cluster and one-way ANOVA analyses suggest that the strong antiviral activity of EOs could be attributed to increased amounts of non-phenolic oxygenated monoterpenes and sesquiterpene hydrocarbons. Docking analyses (AutoDock Vina) predicted binding affinity between the DENV-2 E protein and terpenes: twenty sesquiterpene hydrocarbons (−8.73 to −6.91 kcal/mol), eight oxygenated monoterpenes (−7.52 to −6.98 kcal/mol), and seven monoterpene hydrocarbons (−7.60 to −6.99 kcal/mol). This study reports for the first time differences in the antiviral activity of EOs against DENV, corresponding to their composition of monoterpenes and sesquiterpenes.

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Section: Discussionmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

Essential Oils from Colombian Plants: Antiviral Potential against Dengue Virus Based on Chemical Composition, In Vitro and In Silico Analyses

et al. 2022

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“…As in a previous study [ 25 ], in the present study, we again found sesquiterpene hydrocarbons and oxygenated monoterpenes showing good binding affinities (−6.7 to −8.6 kcal/mol) with the DENV-2 E protein. These terpenes were accommodated in the βOG pocket and molecules that dock this pocket can block the conformational change of the E protein required for the fusion process [ 36 ]. As for CHIKV, seventeen EO compounds docked the E1-E2-E3 glycoprotein complex.…”

Section: Discussionmentioning

confidence: 99%

Comparative Virucidal Activities of Essential Oils and Alcohol-Based Solutions against Enveloped Virus Surrogates: In Vitro and In Silico Analyses

Parra-Acevedo,

Ocazionez,

Stashenko

et al. 2023

Molecules

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The large-scale use of alcohol (OH)-based disinfectants to control pathogenic viruses is of great concern because of their side effects on humans and harmful impact on the environment. There is an urgent need to develop safe and environmentally friendly disinfectants. Essential oils (EOs) are generally recognized as safe (GRAS) by the FDA, and many exhibit strong antiviral efficacy against pathogenic human enveloped viruses. The present study investigated the virucidal disinfectant activity of solutions containing EO and OH against DENV-2 and CHIKV, which were used as surrogate viruses for human pathogenic enveloped viruses. The quantitative suspension test was used. A solution containing 12% EO + 10% OH reduced > 4.0 log10 TCID50 (100% reduction) of both viruses within 1 min of exposure. In addition, solutions containing 12% EO and 3% EO without OH reduced > 4.0 log10 TCID50 of both viruses after 10 min and 30 min of exposure, respectively. The binding affinities of 42 EO compounds and viral envelope proteins were investigated through docking analyses. Sesquiterpene showed the highest binding affinities (from −6.7 to −8.0 kcal/mol) with DENV-2 E and CHIKV E1-E2-E3 proteins. The data provide a first step toward defining the potential of EOs as disinfectants.

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“…To gain better insight into the dynamics that occur between the ligand and receptor, our team conducted a molecular dynamics simulation study. 24,25 To carry out the MD simulations, the Desmond module of the Schrodinger suite 2021-4 was used with the OPLS3e force eld. The docked complexes served as the starting point for the MD simulations.…”

Section: Molecular Dynamic Simulationsmentioning

confidence: 99%

Synthesis and screening of cyclic diketone indanedione derivatives as future scaffolds for neutrophil elastase inhibition

et al. 2023

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Targeting a conserved pocket (n-octyl-β-D–glucoside) on the dengue virus envelope protein by small bioactive molecule inhibitors

Cited by 16 publications

References 50 publications

Essential Oils from Colombian Plants: Antiviral Potential against Dengue Virus Based on Chemical Composition, In Vitro and In Silico Analyses

Essential Oils from Colombian Plants: Antiviral Potential against Dengue Virus Based on Chemical Composition, In Vitro and In Silico Analyses

Comparative Virucidal Activities of Essential Oils and Alcohol-Based Solutions against Enveloped Virus Surrogates: In Vitro and In Silico Analyses

Synthesis and screening of cyclic diketone indanedione derivatives as future scaffolds for neutrophil elastase inhibition

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