Discovery of new inhibitors of Mycobacterium tuberculosis EPSP synthase - A computational study.

Tuberculosis (TB) is a highly infectious disease caused by the pathogen Mycobacterium tuberculosis (Mtb). EPSP Synthase (MtEPSPS), the enzyme responsible for the sixth step of the shikimate pathway, is a potential target for the development of new drugs for the treatment of TB, as it is essential in mycobacteria but absent in humans. In this work, we performed virtual screening using sets of molecules from two databases and three crystallographic structures of MtEPSPS. The initial hits obtained from molecular docking were filtered based on predicted binding affinity and interactions with binding site residues. Subsequently, molecular dynamics simulations were carried out to analyze the stability of protein-ligand complexes. We have found that MtEPSPS forms stable interactions with several candidates, including already approved pharmaceutical drugs such as Conivaptan and Ribavirin monophosphate. In particular, Conivaptan had the highest estimated binding affinity with the open conformation of the enzyme. The complex formed between MtEPSPS and Ribavirin monophosphate was also energetically stable as shown by RMSD, Rg and FEL analyses, and the ligand was stabilized by hydrogen bonds with important residues of the binding site. The findings reported in this work could serve as the basis of promising scaffolds for the discovery, design, and development of new anti-TB drugs.

Nutritional, textural and sensory properties of lasagna dough containing air yam, a non-conventional edible plant.

The incorporation of non-conventional edible plants into gluten-free food products shows potential and the ability to increase nutritional properties. Therefore, the aim of this study was to develop a gluten-free air yam-based lasagna dough and to evaluate the nutritional, textural, and sensory properties. First, the air yam flour was obtained by drying the tubers at 55 °C for 16 h and then, mixed with the water and egg powder, it constituted the lasagna dough. The nutritional composition and bioaccessible mineral content of air yam flour and lasagna dough were evaluated, as well as the texture, microbiological and sensory properties of the lasagna dough. The results indicated that air yam flour and the lasagna dough had high dietary fiber contents, 17.1% and 9.4%, respectively. Additionally, the low-fat content found means that the lasagna dough can be considered both gluten-free and fat-free. The most bioaccessible mineral present was K in both air yam flour and lasagna dough. In sensory analysis, the lasagna dough containing air yam showed an intermediate acceptability in relation to two already commercialized lasagna doughs. This study shows an application to this group of plants that are still little explored, allowing the development to consumers and industries.