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Information Journal Paper

Title

SIMULATION OF HIV-I INTEGRASE INTERACTION WITH ITS INHIBITORS USING MOLECULAR DYNAMIC METHODS

Writers

DAYER M.R.

Pages

 Start Page 35 | End Page 46

Abstract

 Application of newly designed enzyme INHIBITORS against viral enzymes is one of the modern and effective approaches in viral diseases treatment. Such INHIBITORS, by inactivating vital enzymes and interrupting viral proliferation, prevent the spread of infection. In this context, the HIV-1 INTEGRASE is of special importance. So far, three INHIBITORS against INTEGRASE were designed, approved and used clinically named: RALTEGRAVIR, ELVITEGRAVIR, and DOLUTEGRAVIR. In present work and in order to study the action mechanisms for these INHIBITORS we at first performed serial docking experiments to find the best binding sites for these INHIBITORS and to extract their complexes with INTEGRASE. Next we simulated these complexes for 10ns period at native conditions to study INHIBITORS-integrase interactions. Our results indicate that DOLUTEGRAVIR in contrast to other INHIBITORS exert more prominent effects on INTEGRASE structure. This inhibitor also reduced protein flexibility especially in protein flexible loop (residues 140 to 152) the phenomenon that leeds to decreased affinity of INTEGRASE for viral DNA. Our findings confirmed that chemical structure of DOLUTEGRAVIR seems to be a good candidate to constructing more effective analogous.

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