COMPUTER SIMULATION OF GLICOPHORIN A AND 4-METHYL-2,6-DIISOBORNILFENOL INTERACTION BY AUTODOCK AND HEXSERVER PROGRAMS

Abstract

4-methyl-2,6-diisobornilphenol (dibornol) – a promising drug with a hemorheological activity. Glycophorin A is one of erythrocyte membrane proteins involved in the aggregation and possibly mediating rheological effects of dibornol.Objective: to conduct a modeling of the interaction dibornol and glycophorin A by AutoDock and HexServer programs.Material and methods. We used three-dimensional models of molecules dibornol and glycophorin A. Information on the three-dimensional model of glycophorin A was received from the database RCSB Protein Data Bank – 1AFO. Modeling the three-dimensional model of a dibornol (4-methyl-2,6- diisobornilfenol) was modeling by PRODRG Server.Results. This paper presents the results of computer modeling of interaction dibornol and glycophorin A by HexServer and AutoDock programs. We used the electrostatic properties of the molecule glycophorin A, site of interaction is position chain A VAL83, chain B – ALA82, GLY83, GLY86, THR87. The energy of binding was –6.73 kcal/mol by AutoDock program, HexServer – –2.89 kcal/mol. The charge of the molecular complex dibornol-glycophorin A decreased to –4.126 (the charge of the native molecule glycophorin A – –4.003).Conclusion. Integrated use of the program AutoDock and HexServer helps significantly reduce the time and computational resources in the modeling. The study identified the amino acids that may play a key role in the interaction with dibornol glycophorin A. This study has given us reason to believe that as a result of such interaction dibornol may prevent adhesion of red blood cells.

Keywords

• 4-метил-2
• 6-диизоборнилфенол (диборнол)
• гликофорин а
• моделирование взаимодействия
• autodock
• hexserver