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. 2024 Jan 12;14:1266776. doi: 10.3389/fimmu.2023.1266776

Table 4.

List of top 5 hits along with their 2D structures, names and docking scores.

Top hit# Drug Name 2D structure Docking score
1 1,3,5-trihydroxy-6,7-dimethoxy -2,4-bis(4-methylpent-3-enyl) xanthen-9- one graphic file with name fimmu-14-1266776-i001.jpg -6.40 kcal/mol
2 (3R,5S)-3-[(3S,5S,9R,10S,13S,14R,16S,17R)-16-hydroxy -10,13-dimethyl -3- [(2R,3S,4S,5R,6S)-3, 4,5-trihyd graphic file with name fimmu-14-1266776-i002.jpg -6.10 kcal/mol
3 [(2S,3R,4R,5S,6S)-3,4,5 -trihydroxy -6-[2-(4-hydroxyphenyl)ethoxy]tetrahydropyran-2-yl]methyl graphic file with name fimmu-14-1266776-i003.jpg -6.09 kcal/mol
4 3-(3,4-dihydroxyphenyl)-6,8-dihydroxy-2-[(2S,3R,4S,5R) -2,3,4-trihydroxy -5-methyl- tetrahydropyran-2-y graphic file with name fimmu-14-1266776-i004.jpg -6.06 kcal/mol
5 8-oxo-16-[(2R,3S,4S,5S,6R) -3,4,5 -trihydroxy -6-(hydroxymethyl) tetrahydropyran-2-yl] oxy-hexadecanoic graphic file with name fimmu-14-1266776-i005.jpg -6.03 kcal/mol