In silico approach on drug repurposing - Antimalarial drugs against HIV-1 protease

Abstract

Acquired Immunodeficiency Syndrome (AIDS), belonging to the retrovirus family is one of the most devastating contagious diseases of this century. Most of the available approved drugs are small molecules which are used in antiretroviral therapy (ART) that trigger the therapeutic response through binding to a targeted protein, HIV-1 protease (PR). This protein represents the most important antiretroviral drug target due to its key role in viral development inhibition. Computational tools using computer-aided technologies have proven useful in accelerating the drug discovery. In this study we evaluated selected FDA (USA) approved antimalarial drugs against HIV-1 protease to find a potential inhibitor candidate for HIV-1 PR (PDB 6DJ1). Binding affinities and Ki inhibition constant of an AutoDock 4.2 study suggest that of all assessed antimalarial agents, Lumefantrine (LUM) would be a most promising HIV-1 PR inhibitor.

In Vitro and In Silico Analysis for Antibacterial Activitiy of Various Extracts of Gracilaria salicornia (Rhodophyta) from Selayar Islands, Indonesia

“…Another parameter that also needs to be considered was the inhibition constant (Ki). Based on research conducted by Arulanandam [30], the lower Ki values and binding energy indicate a good interaction and also correlate with in vitro assay. The binding energy data and inhibition constants obtained show a positive correlation, low binding energy values give low inhibition constants.…”