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All Journal Biology, Medicine, & Natural Product Chemistry Sciences of Phytochemistry
Sharma, Arun Dev
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Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Medicine & Pharmacology Public Health

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Targeting H3N2 Influenza Virus RNA-dependent RNA Polymerase by Using Bioactives from Essential Oils from Eucalyptus polybrachtea, Cymbopogon citratus and Cymbopogon khasianus Sharma, Arun Dev; Kaur, Inderjeet
Biology, Medicine, & Natural Product Chemistry Vol 12, No 2 (2023)
Publisher : Sunan Kalijaga State Islamic University & Society for Indonesian Biodiversity

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14421/biomedich.2023.122.515-524

Abstract

A dramatic surge of H3N2 influenza virus is of grave concern worldwide and particularly in India. H3N2 cause acute respiratory infection, however, a few drugs are available for its mitigation. Subsequently, researchers have been involved in efforts to discover novel antiviral mechanisms that can lay the basis for new anti-influenza drugs. Influenza virus RNA-dependent RNA polymerase (RdRP) is a multi-functional hetero-trimer, implicated in the production of viral mRNA, hence plays a major role in viral infectivity thus directly associated with survival of the virus. RdRP have been cited as anappropriate target for therapeutic drug design. In the present study molecular docking was designed to estimate the effect of potent bioactive moleculesfrom essential oils from Eucalyptus polybrachtea (eucalyptus oil, EO), Cymbopogon citratus (lemon grass essential oil, LEO) and Cymbopogon khasianus (palmarosa essential oil, PEO) against RdRP protein. GC-FID (gas chromatography with flame-ionization detection) based composition profile, and in-silico docking study was conducted by using CB-dock 2 analysis followed by 2D interactions. GC-FID revealed eucalyptol, geranial and geraniolas major phytocompounds in EO, LEO and PEO respectively. The docking score indicated effective binding of ligands to RdRP. Interactions results indicated that, RdRP/ligand complexes form hydrogen, van der waals forces, pi-alkyl, alkyl, and pi-Sigma interactions. Based on above findings of aroma profile and docking, therefore, it was recommended that essential oils from above mentioned aromatic cropsmay represent potential herbal treatment to mitigate H3N2 infections.
Uncovering the Anti-bacterial Potential of Wildly Growing Chamaedorea seifrizii Fruits Targeting Peptidoglycan Editing Factor Proteins: Chemical Profiling, In-silico Analysis and Wet Lab Validation Sharma, Arun Dev; Kaur, Inderjeet; Chauhan, Amrita
Sciences of Phytochemistry Volume 5 Issue 1
Publisher : ETFLIN

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.58920/sciphy0501439

Abstract

Chamaedorea seifrizii is an ornamental plant with limited documented pharmacological properties. Peptidoglycan editing factor (PdeF), a bacterial cytoplasmic amidase, plays a critical role in peptidoglycan biosynthesis of the bacterial cell wall, making it a promising antibacterial target. This study investigated the chemical profiling and in-silico analysis of phytocomponents derived from methanol fruit extracts (CFME) of wild-growing Chamaedorea seifrizii targeting PdeF proteins, followed by in vitro antibacterial validation. The chemical profile of CFME was examined using gas chromatography with flame ionization detection (GC-FID). Molecular simulation studies were performed using docking tool Cb-dock2 against bacterial PdeF. In vitro activity was validated against Gram-negative strains, Pseudomonas aeruginosa (MTCC 424) and Escherichia coli (MTCC 40), and Gram-positive strains, Staphylococcus aureus (MTCC 3160) and Bacillus subtilis (MTCC 121). GC-FID analysis revealed 13 peaks, with osthole as the most abundant phytocompound at 27.49%. Docking of osthole against PdeF showed binding energy of -6.8 kcal/mol, indicating moderate affinity, with the complex stabilized through hydrogen bonding, alkyl and pi-alkyl interactions. In vitro experiments confirmed effective bacterial growth inhibition, with zones of inhibition ranging from 2 mm to 17 mm, compared to reference antibiotic yielding nil to 15 mm. To the best of our knowledge, this is the first report on bioactive components from Chamaedorea seifrizii fruit methanol extracts with antibacterial activity targeting PdeF through a combined in vitro and in-silico approach. These findings highlight the potential of Chamaedorea seifrizii as an antibacterial agent, underscoring the need for further compound-level characterization and safety assessment for applications in pharmaceutical industries.
Co-Authors Chauhan, Amrita Kaur, Inderjeet