Global Analysis of Dihydropteroate Synthase Variants Associated with Sulfadoxine Resistance Reveals Variant Distribution and Mechanisms of Resistance: A Computational-Based Study.

The continual rise in sulfadoxine (SDX) resistance affects the therapeutic efficacy of sulfadoxine-pyrimethamine; therefore, careful monitoring will help guide its prolonged usage. Mutations in dihydropteroate synthase (dhps) are being surveilled, based on their link with SDX resistance. However, there is a lack of continuous analyses and data on the potential effect of molecular markers on the dhps structure and function.

Novel dynamic residue network analysis approaches to study allosteric modulation: SARS-CoV-2 M and its evolutionary mutations as a case study.

The rational search for allosteric modulators and the allosteric mechanisms of these modulators in the presence of mutations is a relatively unexplored field. Here, we established novel approaches and applied them to SARS-CoV-2 main protease (M) as a case study. First, we identified six potential allosteric modulators.

Characterisation of plasmodial transketolases and identification of potential inhibitors: an in silico study.

Background: Plasmodial transketolase (PTKT) enzyme is one of the novel pharmacological targets being explored as potential anti-malarial drug target due to its functional role and low sequence identity to the human enzyme. Despite this, features contributing to such have not been exploited for anti-malarial drug design. Additionally, there are no anti-malarial drugs targeting PTKTs whereas the broad activity of these inhibitors against PTKTs from other Plasmodium spp.

Determining the unbinding events and conserved motions associated with the pyrazinamide release due to resistance mutations of pyrazinamidase.

Pyrazinamide (PZA) is the only first-line antitubercular drug active against latent (). It is activated to pyrazinoic acid by the -encoded pyrazinamidase enzyme (PZase). Despite the emergence of PZA drug resistance, the underlying mechanisms of resistance remain unclear.