Studying Ligand Glycan Interactions Synthesis and Biological Evaluation of Computationally Tailored Saccharide Saccharide Mimics Acting as Galectin 1 Inhibitors and Some Newer Green Methodologies

Abstract

This work was carried out in my research tenure has been compiled in the form of a thesis entitled Studying Ligand-Glycan Interactions: Synthesis and Biological Evaluation of Computationally Tailored Saccharide/Saccharide Mimics Acting as Galectin 1 Inhibitors and Some Newer Green Methodologies . The main aim of this work was to computationally examine how different glycans interact with proteins. Based on this analysis, design and synthesize heterocyclic and carbohydrate-based galectin inhibitors. In addition, to develop some green methodologies for construction of privileged scaffolds in medicinal chemistry. newlineThis thesis work has been divided into five chapters. newlineChapter-I provides a general introduction of galectin family with emphasis on galectin-1 newlineprotein. Importance of coumarin,benzimidazole and indole derivatives have been highlighted. newlineThe role of computational tools in the path to drug discovery have also been presented. At last,the significance of green chemistry principles in organic synthesis has been cited. newlineChapter-II/Section A describes the design, synthesis, biological evaluation and computational studies of novel coumarin-indole hybrids as galectin-1 inhibitors. newlineChapter-II/Section B demonstrates the computationally tailored green synthesis and biological evaluation of coumarin-thiazole hybrids as galectin-1 inhibitors. newlineChapter-III demonstrates the significance of 3D QSAR and molecular docking on a large newlinedataset of galectin inhibitors for rational design and stereoselective synthesis of benzimidazolegalactose hybrids as galectin-1 inhibitors. newlineChapter-IV describes the use of varied in-silico tools to study and understand implications of galectin inhibitors in coronaviruses. newlineChapter-V/Section A describes a and#946;-CD/Lewis Acid dual catalytic system for efficient and green synthesis of pyranopyrazoles. newlineChapter-V/Section B reveals a Michael addition/dehydration tandem reaction: An efficient route for synthesis of densely substituted 4H-chromene indoles.Finally the overall conclusions.