The role of the glycosyl moiety of myricetin derivatives in anti-HIV-1 activity in vitro

Table 1 Docking analysis of the evaluated compounds

Mol ID	EC₅₀ (Elisa p24)	EB^a	RT interactions	Residues (H-bonds) Number of H bonds
M	230	− 6.95	vdW: Lys102 (A), Lys103 (A), Tyr181 (A), Phe227 (A), His235 (A)	Lys101 (A), Ile180 (A) Glu138 (B), Leu100 (A), Pro236 (A)
M	230	− 6.95	Pi interactions: Leu100 (A), VAL106 (A), Tyr188 (A), Val179 (A), Leu 234 (A)	5
MR	120	− 5.02	vdW: Pro95 (A), Lys102 (A), Thr139 (B), Lys172 (A), Tyr188 (A), Phe227 (A), Trp229 (A), Leu234 (A), His235 (A)	Lys101 (A), Ile108 (A), Tyr318 (A)
			Pi interactions: Leu100 (A), Tyr181 (A), GLU138 (B), VAL179 (A)	4
			Alkil interactions: Lys102 (A), Val106 (A), Pro236 (A)	4
MRG	45	2.38	vdW: Glu 28 (B) Lys 102 (A), Lys 103 (A), Val 106 (A), Ile 135 (A), Val 179 (A), Tyr 181 (A), Tyr 188 (A), Gly 190 (A) Asp 192 (A), Asp 320 (A)	Lys101, Glu138
MRG	45	2.38	Pi interactions: Leu 100 (A), Pro 321 (A)	2

M myricetin, MR myricetin rhamnoside, MRG myricetin 3-(6-rhamnosylgalactoside). EC50: Antiviral activity (µM) measured by Elisa p24, EB free energy of binding (kcal/mol), vdW van der Waals interactions
^aNote that the more positive the free energy of binding, the less likely the probability interaction

ISSN: 1742-6405