Molecular interaction of some propolis phenolics with HIV-1 reverse transcriptase: A molecular docking study

AIDS caused by HIV is common worldwide and suppresses the human immune system, leaving the body vulnerable to infections. The incidence of HIV-1 resistance to standard antiretroviral drugs is increasing and new treatments are sought from natural products, as less toxic and cheaper agents are needed than those currently in use. Among these treatments sought, the antiviral properties of propolis (Gekker et al., 2005) and the property of being a Reverse transcriptase inhibitor increase the interest in it. Therefore, propolis emerges as a good candidate in the treatment of HIV-1, which is a big problem in the world. In this study, designed ligands were filtered and eight phenolic substances from propolis contents, which could have the properties of being a drug, were placed as ligands 3qip.pdb, an RT crystal structure, with Autodock4 program. CAPE (Caffeic acid phenetyl ester) ligand was determined as the ligand that binds the RT enzyme best with a score of -8.65 kcal/mol. The other seven ligands were also observed to give good settling scores for the enzyme. As a result, new ligands that are inhibitor candidate for HIV-1 reverse transcriptase were designed. While the mechanism of action in previous studies was mostly to block the entry of the virus into the cell (Harish et al., 1997), our study goal is to inhibit the HIV-1 reverse transcriptase enzyme. Therefore, it is innovative and promising in terms of our purpose.