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<p>Host-directed therapies target the host proteins/enzymes required for viral replication hence impeding antiviral activity irrespective of strains. The present study reports the efficacy of bioactive compounds from <i>Bergenia ciliata</i> (Haw.) Sternb. as host-directed antiviral agents against ER-α-glucosidase II, host protein involved in dengue viral pathogenesis. Bioactive compounds from <i>B. ciliata</i> rhizome extracts were identified and quantified using RP-HPLC (PDA) followed by inhibition of ER α-glucosidase II through <i>in-vitro</i> assay, <i>in-silico</i> molecular docking, molecular dynamics simulation and ADMET studies. Gallic acid and its 4-O-methyl glucoside derivative (bergenin) were identified/quantified in <i>B. ciliata</i> and exhibited mixed-type and uncompetitive-type of inhibition in <i>in-vitro</i> enzyme kinetic analysis with IC<sub>50</sub> at 0.69 and 1.14&#xa0;µg/mL. Both gallic acid and bergenin showed efficient binding <i>in-silico</i> against ER α-glucosidase II with docking scores − 7.3 and − 6.9&#xa0;kcal/mol. The protein–ligand (binding complex) stability at various time intervals was validated by molecular dynamics and simulation studies, where both ligands formed stable complexes. The ADMET profiles predicted promising druglikeness of both the phytomolecules. Thus, the study concludes that <i>B. ciliata</i> and its phytocompounds, gallic acid and bergenin, are promising candidates as host-directed therapeutics and can be studied towards the development of a pan-strain antiviral agent against the dengue virus.</p> Graphical abstract <p></p>

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In-vitro and in-silico investigation of anti-dengue phytocompounds from Bergenia ciliata (Haw.) Sternb. via inhibition of host protein ER-α-glucosidase

  • 期刊论文

  • 发表日期：

    2025年4月28日

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  • Deepali Tripathi,
  • Mridul Kant Chaudhary,
  • Ankita Misra,
  • Malvika Srivastava,
  • Sharad Srivastava

摘要

Host-directed therapies target the host proteins/enzymes required for viral replication hence impeding antiviral activity irrespective of strains. The present study reports the efficacy of bioactive compounds from Bergenia ciliata (Haw.) Sternb. as host-directed antiviral agents against ER-α-glucosidase II, host protein involved in dengue viral pathogenesis. Bioactive compounds from B. ciliata rhizome extracts were identified and quantified using RP-HPLC (PDA) followed by inhibition of ER α-glucosidase II through in-vitro assay, in-silico molecular docking, molecular dynamics simulation and ADMET studies. Gallic acid and its 4-O-methyl glucoside derivative (bergenin) were identified/quantified in B. ciliata and exhibited mixed-type and uncompetitive-type of inhibition in in-vitro enzyme kinetic analysis with IC50 at 0.69 and 1.14 µg/mL. Both gallic acid and bergenin showed efficient binding in-silico against ER α-glucosidase II with docking scores − 7.3 and − 6.9 kcal/mol. The protein–ligand (binding complex) stability at various time intervals was validated by molecular dynamics and simulation studies, where both ligands formed stable complexes. The ADMET profiles predicted promising druglikeness of both the phytomolecules. Thus, the study concludes that B. ciliata and its phytocompounds, gallic acid and bergenin, are promising candidates as host-directed therapeutics and can be studied towards the development of a pan-strain antiviral agent against the dengue virus.

Graphical abstract