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<p>The new deoxyguanine nucleoside analogue Entecavir (ETV) specifically inhibits the replication of the hepatitis B virus. Around 275&#xa0;million individuals globally continue to be affected by chronic hepatitis B virus infections, which can be deadly despite the presence of effective vaccines. The medical field has employed drug delivery clusters based on nanocomposite. Therefore, we have investigated the adsorption behaviour of the hepatitis B drug ETV on silica infused with Au/Ag/Pt nano cluster composites (NCCs) using DFT linked to the B3LYP functional with combined basis set of 6-311 + + g(d, p)&amp;LANL2DZ. ETV adsorbs on Ag/Au/Pt…SiO<sub>2</sub> via its NH<sub>2</sub> group with counterpoise-corrected energies of − 60.13, − 39.39, and − 48.33&#xa0;kcal/mol, respectively. NBO analysis indicates electron transfer from Au/Ag/ Pt…SiO<sub>2</sub> to the NH<sub>2</sub> group of ETV, with net charges of 0.082|e|, 0.105|e|, and 0.032|e|, respectively, confirming SiO<sub>2</sub> acts as an electron donor. MEP analysis reveals that doped metals in ETV@Ag/Au/Pt…SiO<sub>2</sub> create active sites for drug adsorption, with electrophilic regions located on O, F, and N atoms of ETV and nucleophilic zones on C and H atoms, highlighting the potential interaction sites between the drug and NCCs. Molecular docking revealed that ETV@Ag/Au/Pt…SiO<sub>2</sub> effectively binds to proteins 3OX8 and 3OXR, with binding energies of − 4.87, − 6.11, − 9.72, and − 9.35&#xa0;kcal/mol for ETV and ETV@Pt…SiO<sub>2</sub>, respectively, and multiple hydrogen bonds at key active site residues, demonstrating enhanced stability and potential biological activity.</p>

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Effects of Silica Infused with Gold/Silver/Platinum on the Hepatitis B Drug Entecavir by Theoretical Investigation

  • 期刊论文

  • 发表日期：

    2026年7月23日

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  • Mohan Munirajulu,
  • Prasath Manivannan,
  • Aksshita Sreerambabu,
  • Vetrivelan Vaithiyanathan

摘要

The new deoxyguanine nucleoside analogue Entecavir (ETV) specifically inhibits the replication of the hepatitis B virus. Around 275 million individuals globally continue to be affected by chronic hepatitis B virus infections, which can be deadly despite the presence of effective vaccines. The medical field has employed drug delivery clusters based on nanocomposite. Therefore, we have investigated the adsorption behaviour of the hepatitis B drug ETV on silica infused with Au/Ag/Pt nano cluster composites (NCCs) using DFT linked to the B3LYP functional with combined basis set of 6-311 + + g(d, p)&LANL2DZ. ETV adsorbs on Ag/Au/Pt…SiO2 via its NH2 group with counterpoise-corrected energies of − 60.13, − 39.39, and − 48.33 kcal/mol, respectively. NBO analysis indicates electron transfer from Au/Ag/ Pt…SiO2 to the NH2 group of ETV, with net charges of 0.082|e|, 0.105|e|, and 0.032|e|, respectively, confirming SiO2 acts as an electron donor. MEP analysis reveals that doped metals in ETV@Ag/Au/Pt…SiO2 create active sites for drug adsorption, with electrophilic regions located on O, F, and N atoms of ETV and nucleophilic zones on C and H atoms, highlighting the potential interaction sites between the drug and NCCs. Molecular docking revealed that ETV@Ag/Au/Pt…SiO2 effectively binds to proteins 3OX8 and 3OXR, with binding energies of − 4.87, − 6.11, − 9.72, and − 9.35 kcal/mol for ETV and ETV@Pt…SiO2, respectively, and multiple hydrogen bonds at key active site residues, demonstrating enhanced stability and potential biological activity.