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Spectroscopic (FT-IR, Raman) analysis and computational study on conformational geometry, AIM and biological activity of cephalexin from DFT and molecular docking approach
JOURNAL OF MOLECULAR STRUCTURE, (2021)
DOI: 10.1016/j.molstruc.2021.130594
Аннотация
The spectroscopic properties, molecular stability in terms of
conformational analysis, and biological activities of cephalexin have
been studied by quantum mechanical methods from combined experimental
and computational approaches. The entire calculation was performed using
density functional theory (DFT) employing Becke's three-parameter hybrid
functional B3LYP method with 6-311++G(d,p) basis set. The accumulation
of charge in space around the title molecule has been presented in terms
of electrostatic potential. The intra-molecular hydrogen bonding has
been discussed in terms of IR and Raman spectra. The chemical reactivity
has been scrutinized from the highest occupied molecular orbital energy
(E-HOMO), the lowest unoccupied molecular orbital energy (E-LUMO) and
their energy gap (Delta EL-H). On the basis of optimized structure,
natural bond orbital (NBO) analysis dealing with intra and
inter-molecular charge delocalization between the bonding and
antibonding of the molecular system was performed. Moreover, the nature
and strength of intra-molecular hydrogen bonding were predicted from the
quantum theory of atoms in molecule (QTAIM). Further, molecular docking
simulation has been performed with Leukotriene A-4 hydrolase and matrix
carbonic anhydrase II. (C) 2021 Elsevier B.V. All rights reserved.
