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) .
Search related documents:
Co phrase search for related documents- active site and free energy: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70
- active site and HBV Pol active site: 1, 2, 3, 4, 5, 6
- active site and hydrogen bond: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47
- active site and hydrophobic interaction: 1, 2, 3, 4, 5, 6, 7
- active site and pi anion: 1
- active site and YMDD motif: 1, 2, 3
- electrostatic interaction and free energy: 1, 2, 3, 4, 5, 6
- electrostatic interaction and hydrogen bond: 1, 2, 3, 4
- electrostatic interaction and hydrophobic interaction: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13
- free energy and HBV Pol active site: 1, 2, 3, 4
- free energy and HBV Pol YMDD motif: 1
- free energy and hydrogen bond: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41
- free energy and hydrophobic interaction: 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12
- free energy and Pi alkyl hydrophobic interaction: 1, 2, 3
- free energy and pi anion: 1
- free energy and YMDD motif: 1, 2, 3, 4, 5, 6, 7
- HBV Pol active site and hydrogen bond: 1, 2
- HBV Pol active site and pi anion: 1
- HBV Pol active site and YMDD motif: 1, 2, 3
Co phrase search for related documents, hyperlinks ordered by date