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The utmost aim of the current study is to find significance of the binding affinity in the halogen and non-halogen derivatives: Br, Cl, CF 3 , F, CH 3  and NH 2  of β-d-Xylopyranose with the hinge region amino acids of ruminant-β-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 CF 3  are −618.21, −599.00, −720.45 and −553.08 kcal/mol respectively, and non-halogen derivative: amine group (NH 2 ) is −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…Br, C–Br…O, N–H…Cl, C–Cl…O, O–H…F, C–H…F, N–H…F, C–F…O, N–H…O, O–H…O, N–H…N, O–H…N) in β-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. Communicated by Ramaswamy H. Sarma

journal of biomolecular structure and dynamics

Rising trend on the halogen and non-halogen derivatives (Br, Cl, CF 3 , F, CH 3  and NH 2 ) in ruminal β-d-Xylopyranose – a quantum chemical perspective