Rising trend on the halogen and non-halogen derivatives (Br, Cl, CF3, F, CH3 and NH2) in ruminal β-d-Xylopyranose - a quantum chemical perspective

The utmost aim of the current study is to find significance of the binding affinity in the halogen and non-halogen derivatives: Br, Cl, CF3, F, CH3 and NH2 of beta-d-Xylopyranose with the hinge region amino acids of ruminant-beta-glycosidase. The interaction energy analysis was carried out in detail through various density functional studies as M062X/def2-QZVP, M062X/LANL2DZ, B3LYP/LANL2DZ and M06HF/LANL2DZ level of theories. The total interaction energy of halogen derivatives: Br, Cl, F and CF3 are similar to 618.21, similar to 599.00, similar to 720.45 and similar to 553.08 kcal/mol respectively, and non-halogen derivative: amine group (NH2) is similar to 87.96 kcal/mol at M062X/def2-QZVP level of theory, which exist with strong binding affinity. Ligand properties: dipole moment, polarizability, volume, molecular mass, electrostatic potential map was evaluated to understand its electrostatic and structural behavior. The nature of the bonds was inferred from the electrostatic potential map for all the halogen and non-halogen derivatives ligand. The stabilization energy from NBO analysis reveals the stability of single hydrogen and halogen bonds (N-H center dot center dot center dot Br, C-Br center dot center dot center dot O, N-H center dot center dot center dot Cl, C-Cl center dot center dot center dot O, O-H center dot center dot center dot F, C-H center dot center dot center dot F, N-H center dot center dot center dot F, C-F center dot center dot center dot O, N-H center dot center dot center dot O, O-H center dot center dot center dot O, N-H center dot center dot center dot N, O-H center dot center dot center dot N) in beta-d-Xylopyranose and its derivatives. Overall, this study paves way for scientist and medicinal chemist in modelling new drugs. Further, it suggests mutations that increase the binding and may enhance the catalytic action and strengthen the complex diet in animals and hence recommended for experimental synthesis.