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_54
Snippet: Rutin (Fig. 1G ) also binds at the active site of HBV Pol by forming seven hydrogen bonds with Asn33, Asn36, Arg41, Ser81, Asp83 and Asn248 (Fig. 7G) . It also forms two electrostatic interactions (Pi-anion) with Asp83 and one hydrophobic interaction (Pi-alkyl) with Lys241. Other residues that surrounded rutin were Lys32, Pro34, His35, Leu82, Lys239, Thr240, Asn248, Phe249, Met250, Gly251, Tyr252 and Gln267. Notably, rutin interacted with Asp205 .....
Document: Rutin (Fig. 1G ) also binds at the active site of HBV Pol by forming seven hydrogen bonds with Asn33, Asn36, Arg41, Ser81, Asp83 and Asn248 (Fig. 7G) . It also forms two electrostatic interactions (Pi-anion) with Asp83 and one hydrophobic interaction (Pi-alkyl) with Lys241. Other residues that surrounded rutin were Lys32, Pro34, His35, Leu82, Lys239, Thr240, Asn248, Phe249, Met250, Gly251, Tyr252 and Gln267. Notably, rutin interacted with Asp205 and Asp206 of YMDD motif of HBV Pol. The Gibb's free energy of rutin-Pol interaction was predicted to be À9.2 kcal/mol that corresponded to a binding constant of 5.6 Â 10 6 /mol (Table 2) .
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