Affiliations:
Department of Physics, University of Lucknow, Lucknow, Uttar Pradesh, India
Correspondence:
[*]
Corresponding author: Neeraj Misra, Department of Physics, University of Lucknow, Lucknow 226007, Uttar Pradesh, India. Tel.: +919451407587; E-mail: [email protected]
Abstract: Cocsuline, a biologically active natural product, is biosynthetically related to the more common bisbenzylisoquinoline alkaloids. We perform a comprehensive quantum chemical analysis on cocsuline using density functional theory at B3LYP/6-311G(d,p) level. The equilibrium molecular structure of cocsuline has been obtained. The weak intra-molecular C-H…O interaction is recognized, characterized and quantified by quantum theory of atoms in molecule (QTAIM). The chemical reactivity of cocsuline is explained and discussed with the help of HOMO, LUMO and MESP surfaces. The vibrational infrared spectrum of cocsuline has been calculated and prominent vibrational modes have been assigned. A good agreement between our calculated wavenumbers and experimentally reported values has been observed. The molecular docking of cocsuline into dihydrofolate reductase receptor shows that it may inhibits this enzyme and acts as an effective antimalarial drug.
Keywords: Cocsuline, QTAIM, vibrational analysis, chemical reactivity, molecular docking
