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Table 12 Molecular docking data for Human Histamin H1 Receptor

From: Comparison of new secondgeneration H1 receptor blockers with some molecules; a study involving DFT, molecular docking, ADMET, biological target and activity

Compounds

ΔG (kcal/mol)

H bond interaction

Hydrofobic Interaction

Electrostatic interaction

Desloratadine

− 7.2

–

VAL71, LEU149, TRP152

 

Levocetirizine

− 7.1

–

TYR158, PRO161, ILE197

–

Fexofenadine

− 8.9

–

PHE116, PHE119, ILE120, ILE123, ALA151, PRO202

–

CAPE

− 5.6

TYR210

LEU207, ALA211, TYR214

MET421

Quercetin

− 6.6

GLU181, TYR1850

TRP93, CYS100, ARG175, CYS180

ARG97

Melatonin

− 6.2

GLY164, TRP165, ASP183

VAL187, PHE190

–

Curcumin

− 6.1

TRP152

LEU149, TRP152, PHE153

–

Vitamin C

− 4.8

GLY164

–

–