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_46
Snippet: Psoralen (Fig. 1C ) interacted with HBV Pol by forming one hydrogen bond with Lys32 and two hydrogen bonds with Arg41. It also formed one Pi-cation electrostatic interaction with His160. Notably, His160 was also involved in forming one Pi-Pi T-shaped hydrophobic interaction with Psoralen. Moreover, the complex of psoralen and HBV Pol was stabilized by one Pi-alkyl hydrophobic interactions with Pro5 and Met171 while Ala86 formed three Pialkyl hydr.....
Document: Psoralen (Fig. 1C ) interacted with HBV Pol by forming one hydrogen bond with Lys32 and two hydrogen bonds with Arg41. It also formed one Pi-cation electrostatic interaction with His160. Notably, His160 was also involved in forming one Pi-Pi T-shaped hydrophobic interaction with Psoralen. Moreover, the complex of psoralen and HBV Pol was stabilized by one Pi-alkyl hydrophobic interactions with Pro5 and Met171 while Ala86 formed three Pialkyl hydrophobic interactions (Fig. 7C ). Other residues that surrounded psoralen were Ser40, Tyr89, Phe88 and Ala87. The Gibb's free energy of psoralen-Pol interaction was predicted to be À6.4 kcal/mol which corresponded to a binding constant of 4.9 Â 10 4 /mol (Table 2) .
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