Tuberculosis is amongst the highest cause death worldwide. According to WHO, an estimated of more than a million people fell ill with Tuberculosis (TB) in 2016. The resistances of the M. tuberculosis (MTb) bacteria make drugs, not that useful in battle with TB. Vaccination is a better choice to avoid the worst cases of TB. The resistance possessed by MTb bacteria with some of the drugs reported creates its challenge to reduce the high rate of TB related death. One of the concerns is the high mortality rate due to TB associated with HIV. However, there's still no effective vaccine for Tuberculosis-Human Immunodeficiency Virus (TB-HIV). Vaccines for Tuberculosis-HIV even on the way of progress to get the demanding the mutation of the bacteria and challenging scientists to get the right vaccines for this disease. Immunoinformatic is one of the approaches that can speed up the making of the vaccine.
As one of the most complex diseases in the world, cancer continues as one of the significant public health problems. It was recorded by 2014 that cancer caused 1,551,000 death in Indonesia. One type of programmed cell death (PCD) that played a role in cancer cell treatment is Ferroptosis. Ferroptosis is PCD on iron and characterized by the inactivation of glutathione-dependent peroxidase (GPx4). In this research, a new therapeutic strategy for cancer was developed through the computational approach on synthetic compounds to discover its potential as an inhibitor of GPx4. About 688 compounds derivative from mercaptosuccinic acid acquired from the Zinc15 database. These compounds screened through the Lipinski’s Rule of Three and pharmacological prediction to eliminate ligands with undesired molecular properties. After that, the ligands underwent both rigid and flexible molecular docking simulations to predict their inhibition activity toward GPx4. From molecular docking simulation, (2S)-2-[(Z)-3-phenylprop-2-enyl]sulfanylbutanedioic acid show favorable characteristics as a drug candidate.
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