Unveiling the antiviral activity of 2′,3,5,7-Tetrahydroxyflavanone as potential inhibitor of chikungunya virus envelope glycoprotein

Siddiquee, Noimul Hasan; Malek, Salina; Tanni, Afsan Ara; Mitu, Israt Jahan; Arpa, Sanjida Hossain; Hasan, Md Rakibul; Shammi, Sayeda Eshmita Jahan; Chakma, Cotton; Mahinur, Mahinur; Wajed, Shah; Hossain, Md Ifteker; Aktaruzzaman, Md; Saha, Otun

doi:10.1016/j.imu.2024.101486

Cited by 6 publications

(2 citation statements)

References 49 publications

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“…As with an in silico approach, tepotinib was screened as a Mpox virus inhibitor based on binding free energy and conformational behavior analysis [96]. Similarly, this study identified two phytochemicals, rhein and taxifolin, as promising compounds with drug-like properties for inhibiting the macro domain of the chikungunya virus [97,98]. These compounds were investigated for their binding affinities to the active sites of the DNA polymerase protein LSDV039, crucial for antiviral-drug development.…”

Section: Discussionmentioning

confidence: 99%

Potential Inhibitors of Lumpy Skin Disease’s Viral Protein (DNA Polymerase): A Combination of Bioinformatics Approaches

Zia,

Sumon,

Ashik

et al. 2024

Animals

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Lumpy skin disease (LSD), caused by a virus within the Poxviridae family and Capripoxvirus genus, induces nodular skin lesions in cattle. This spreads through direct contact and insect vectors, significantly affecting global cattle farming. Despite the availability of vaccines, their efficacy is limited by poor prophylaxis and adverse effects. Our study aimed to identify the potential inhibitors targeting the LSDV-encoded DNA polymerase protein (gene LSDV039) for further investigation through comprehensive analysis and computational methods. Virtual screening revealed rhein and taxifolin as being potent binders among 380 phytocompounds, with respective affinities of −8.97 and −7.20 kcal/mol. Canagliflozin and tepotinib exhibited strong affinities (−9.86 and −8.86 kcal/mol) among 718 FDA-approved antiviral drugs. Simulating the molecular dynamics of canagliflozin, tepotinib, rhein, and taxifolin highlighted taxifolin’s superior stability and binding energy. Rhein displayed compactness in RMSD and RMSF, but fluctuated in Rg and SASA, while canagliflozin demonstrated stability compared to tepotinib. This study highlights the promising potential of using repurposed drugs and phytocompounds as potential LSD therapeutics. However, extensive validation through in vitro and in vivo testing and clinical trials is crucial for their practical application.

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Section: Discussionmentioning

confidence: 99%

Potential Inhibitors of Lumpy Skin Disease’s Viral Protein (DNA Polymerase): A Combination of Bioinformatics Approaches

Zia,

Sumon,

Ashik

et al. 2024

Animals

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“…The technique MM-GBSA was used to look at the free binding energies of the protein and ligand complexes. 37 The chosen compounds that exhibit the lowest energy binding were analyzed and visualized using both Maestro v-12.5.139, and Glide v-8.8; this approach served as a post-docking validation tool. Following identifying the binding site atoms for the target protein using the native ligand active site, the binding site position was represented by a grid box.…”

Section: Methodsmentioning

confidence: 99%

Antiviral Activity, Pharmacoinformatics, Molecular Docking, and Dynamics Studies of Azadirachta indica Against Nipah Virus by Targeting Envelope Glycoprotein: Emerging Strategies for Developing Antiviral Treatment

Saha,

Siddiquee,

Akter

et al. 2024

Bioinform Biol Insights

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The Nipah virus (NiV) belongs to the Henipavirus genus is a serious public health concern causing numerous outbreaks with higher fatality rate. Unfortunately, there is no effective medication available for NiV. To investigate possible inhibitors of NiV infection, we used in silico techniques to discover treatment candidates in this work. As there are not any approved treatments for NiV infection, the NiV-enveloped attachment glycoprotein was set as target for our study, which is responsible for binding to and entering host cells. Our in silico drug design approach included molecular docking, post-docking molecular mechanism generalised born surface area (MM-GBSA), absorption, distribution, metabolism, excretion/toxicity (ADME/T), and molecular dynamics (MD) simulations. We retrieved 418 phytochemicals associated with the neem plant ( Azadirachta indica) from the IMPPAT database, and molecular docking was used to ascertain the compounds’ binding strength. The top 3 phytochemicals with binding affinities of −7.118, –7.074, and −6.894 kcal/mol for CIDs 5280343, 9064, and 5280863, respectively, were selected for additional study based on molecular docking. The post-docking MM-GBSA of those 3 compounds was −47.56, –47.3, and −43.15 kcal/mol, respectively. As evidence of their efficacy and safety, all the chosen drugs had favorable toxicological and pharmacokinetic (Pk) qualities. We also performed MD simulations to confirm the stability of the ligand-protein complex structures and determine whether the selected compounds are stable at the protein binding site. All 3 phytochemicals, Quercetin (CID: 5280343), Cianidanol (CID: 9064), and Kaempferol (CID: 5280863), appeared to have outstanding binding stability to the target protein than control ribavirin, according to the molecular docking, MM-GBSA, and MD simulation outcomes. Overall, this work offers a viable approach to developing novel medications for treating NiV infection.

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Insights into novel inhibitors intending HCMV protease a computational molecular modelling investigation for antiviral drug repurposing

Siddiquee,

Tanni,

Sarker

et al. 2024

Informatics in Medicine Unlocked

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Unveiling the antiviral activity of 2′,3,5,7-Tetrahydroxyflavanone as potential inhibitor of chikungunya virus envelope glycoprotein

Cited by 6 publications

References 49 publications

Potential Inhibitors of Lumpy Skin Disease’s Viral Protein (DNA Polymerase): A Combination of Bioinformatics Approaches

Potential Inhibitors of Lumpy Skin Disease’s Viral Protein (DNA Polymerase): A Combination of Bioinformatics Approaches

Antiviral Activity, Pharmacoinformatics, Molecular Docking, and Dynamics Studies of Azadirachta indica Against Nipah Virus by Targeting Envelope Glycoprotein: Emerging Strategies for Developing Antiviral Treatment

Insights into novel inhibitors intending HCMV protease a computational molecular modelling investigation for antiviral drug repurposing

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