A combined spectroscopic and molecular dynamic analysis of the inclusion behaviour of L-serine and β-cyclodextrin

L-Serine is supposed to be a nonessential amino acid and is indispensable to many neurodevelopmental symptoms. It acts as a vital metabolic precursor in different biological processes. Adequate supply of L-serine is then earnestly necessary for healthy neural development. Herein we investigate the complexation behaviour of L-serine into the hydrophobic cavity of beta-cyclodextrin (beta-CD). The synthesized 1:1 indusion complex (IC) was studied and analyzed through various spectroscopic techniques (UV, FT-IR, Raman, XRD, H-1 NMR, COSY. NOESY, SEM, TGA, etc.) as well as through molecular docking and molecular dynamics computations. Hydrogen bonding and van der Waal's interaction are found to be the chief driving force for the formation of such an inclusion complex. Analysis of experimental and theoretical results reveals the formation of a stable IC that is indicative of the applicability of beta-CD as a vehicle for 1-serine delivery. (C) 2020 Elsevier B.V. All rights reserved.

Automated summary

L-Serine is essential for neurodevelopment and the complex formed with beta-cyclodextrin shows potential as a vehicle for its delivery.