Discovery of potential 1,3,5-Triazine compounds against strains of Plasmodium falciparum using supervised machine learning models.

The Malaria burden was an escalating global encumbrance and need to be addressed with critical care. Anti-malarial drug discovery was integrated with supervised machine learning (ML) models to identify potent thiazolyl-traizine derivatives. This assimilated approach of Direct Kernel-based Partial Least Squares regression (DKPLS) with molprint 2D fingerprints in Quantitative Structure Activity Relationship models was utilized to map the knowledge of known actives and to design novel molecules. This QSAR study had revealed the structural features required for better antimalarial activity. Two of the molecules which were designed based on the results of this QSAR study, had shown good percentage of parasitemia against both chloroquine sensitive (3D7) and chloroquine resistant (Dd2) strains of Plasmodium falciparum respectively. The IC50 of 201D and 204D was 3.02 and 2.17 µM against chloroquine resistant Dd2 strain of Plasmodium falciparum. This result had proved the efficiency of a multidisciplinary approach of medicinal chemistry and machine learning for the design of novel potent anti-malarial compounds.

Advances in exopolysaccharides based bioremediation of heavy metals in soil and water: A critical review.

Extracellular polysaccharides or Exopolysaccharides (EPS) are extensively studied bacterial byproducts with high molecular weight attributed to several applications. In spite of their application in the field of food, pharmaceutical, nutraceutical, herbicidal and cosmeceutical industries they were well known for their efficiency in the bioremediation of water and soil tainted with heavy metals. These heavy metals are comparatively high in density than water and are involved in several biological processes. But slight increase in levels can create toxicological bias. The techniques like electrodialysis, chemical precipitation, ion exchange and membrane separation have a lot of disadvantages akin to high energy consumption, high cost, partial exclusion, and creation of poisonous mire. In this context, EPS has a top role to play in the bioremediation of heavy metals. This review gives the critical assessment of the extensive work done to deal this issue by different groups in the last five years. It also explains how different natural circumstances have attributed to the advancement of EPS production, thereby increasing the capacity of bioremediation to deal the issue of heavy metal contamination in both soil and water. A detailed discussion of the EPS formation by bacteria and fungi with their applicability was reported.