Strategic design and synthesis of molecules to mimic the properties of enzymes, such as selective functionalization of simple substrates have gained enormous attention and continued to evolve as a fascinating area of research. In this presentation, the principle of biomimetic remote functionalization by undertaking template-directed radical relay mechanism to selective halogenation of an unactivated -CH2 groups will be highlighted. Further, an effort to catalyst/promoter free, environmentally benign synthesis of cyclic dipeptides and the application of this method to construct simple but potential small molecules for neurological disorders with special emphasis on multiple sclerosis will be presented. The second half of the presentation deals with the NMR crystallography of self-assembled soft materials. In this part, I will discuss some methods and approaches (SS NMR, XRPD structure solution and NMR CASTEP calculations) utilized for investigating molecular geometry and packing patterns of small molecules leading to gelation