Selected article for: "active site and docking study"
Author: Parvez, Mohammad K.; Tabish Rehman, Md.; Alam, Perwez; Al-Dosari, Mohammed S.; Alqasoumi, Saleh I.; Alajmi, Mohammed F.
Title: Plant-derived antiviral drugs as novel hepatitis B virus inhibitors: Cell culture and molecular docking study
  • Document date: 2018_12_26
    • ID: xibqsjib_42
    Snippet: Lamivudine (Fig. 7A) is the first generation nucleot(s)ide-based anti-retroviral drug generally used in the treatment of HIV/AIDS and CHB. Docking of lamivudine (as control) to HBV Pol indicated that it was bound at the active site mainly through hydrophobic (alkyl) interactions. It interacted strongly with HBV Pol by forming four hydrophobic interactions with Pro59 and Ala181 (Fig. 7A) . It also formed one conventional hydrogen bond with Ser202 .....
    Document: Lamivudine (Fig. 7A) is the first generation nucleot(s)ide-based anti-retroviral drug generally used in the treatment of HIV/AIDS and CHB. Docking of lamivudine (as control) to HBV Pol indicated that it was bound at the active site mainly through hydrophobic (alkyl) interactions. It interacted strongly with HBV Pol by forming four hydrophobic interactions with Pro59 and Ala181 (Fig. 7A) . It also formed one conventional hydrogen bond with Ser202 and two carbon-hydrogen bonds with Ala181. Other residues that surrounded lamivudine were Gln182 and Ser185 as well as Tyr203 and Met204 of the 'YMDD' motif. Molecular docking study revealed that lamivudine-HBV Pol complex was stabilized by an estimated free energy of À5.2 kcal/mol, corresponding to the binding affinity of 6.5 Â 10 3 /mol (Table 2) .

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