D Mani maran - Vibrational and electronic profiles, molecular docking and biological prediction of 5-methoxy-1-[(5-methoxy- 1H-indol-2-yl)methyl]-1H-indole: Experimental and theoretical investigations

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      Haress, Nadia G, Manimaran, Devarasu, Joe, Isaac Hubert,   El-Azzouny, Aida A, Al-Wabli, Reem I, Attia, Mohamed I   Journal of Theoretical and Computational Chemistry  2016 15 (5) -

      Abstract: Indole derivatives represent an   important class of privileged structures. Spectroscopic (Fourier   transform infrared (FT-IR), FT-Raman, 1 H and 13 C nuclear   magnetic resonance (NMR)) investigations of the indole-bearing   title compound, namely   5-methoxy-1-[(5-meth-oxy-1H-indol-2-yl)methyl]-1H-indole (MMIMI)   have been carried out. The corresponding data of the MMIMI   molecule were analyzed to understand its optimized geometry, and   inter/ intra-molecular interactions. The equilibrium geometry,   harmonic vibrational wavenumbers, Frontier orbital energy, and   natural bond orbital (NBO) analyses have been performed with the   help of density functional theory (DFT) with B3LYP/6-311þþG(d,p)   level of theory. The vibrational modes have been unequivocally   assigned using potential energy distribution analysis. The   theoretically predicted wavenumbers have good agreement with the   experi-mental values. NBO has con¯rmed the intra-molecular charge   transfer interactions. ****– LUMO analysis was carried out to   explore charge delocalization on the MMIMI molecule. The   immunomodulatory activity of the title molecule was predicted   using molecular docking approach.

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