Abstract
Bioactive molecules are playing essential role in the field of drug discovery and various pharmaceutical applications. Vibrational spectral investigations of the anti-Candida agent ({[(1E)-3-(1H-imidazol-1-yl)-1-phenylpropylidene]amino}oxy)(4-methylphenyl)methanone ((1E)-IPMM) have been recorded and analyzed to understand its structural geometry, inter- and intra-molecular interactions. The equilibrium geometry, harmonic vibrational wavenumber, natural bond orbital (NBO) and Frontier orbital energy analyses have been carried out with the help of density functional theory with B3LYP/6-311++G(d,p) level of theory. The detailed vibrational assignments for the title molecule were performed on the basis of potential energy distribution analysis in order to unambiguously predict its modes. The calculated wavenumbers had good agreement with the experimental values. NBO analysis has confirmed the intramolecular charge transfer interactions. The predicted docking binding energy gave insight into the possible biological activity of the title molecule.
Highlights
Fungi are eukaryotic organisms and some of them are important human pathogens causing diseases such as aspergillosis, candidiasis and cryptococcosis
The intra-molecular hyperconjugative interactions are formed by the orbital overlap between π(C–C) and π*(C–C) bond orbital which results in intramolecular charge transfer or Fij2 stabilization is the Fock matrix between and j natural bond orbital (NBO)
The intra-molecular hyperconjugative interactions are formed by the orbital overlap between π(C–C) and π*(C–C) bond orbital which results in intramolecular charge transfer (ICT), causing stabilization of the system
Summary
Fungi are eukaryotic organisms and some of them are important human pathogens causing diseases such as aspergillosis, candidiasis and cryptococcosis. Azoles are nitrogen-containing five-member heterocyclic ring system. They constitute the largest family of antifungal drugs and have been and are still widely used to treat superficial mucosal as well as deep and disseminated fungal infections. Their extensive use gives rise to the development of resistance and resulted in therapeutic failure [1]. Single crystal X-ray structure and anti-Candida activity (minimum inhibitory concentration value = 0.3752 μmol/mL toward Candida albicans) of the titled azole-containing molecule, namely ({[(1E)-3-(1H-imidazol-1-yl)-1-phenylpropylidene]amino}oxy)(4-methylphenyl)methanone ((1E)-IPMM) were previously reported [4,5]. The work explores the biological activity of the title molecule by molecular docking approach
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