Structural Properties and Biological Prediction of ({[(1E)-3-(1H-Imidazol-1-yl)-1-phenylpropylidene] amino}oxy)(4-methylphenyl)methanone: An In Silico Approach

Abstract

Bioactive molecules are playing essential role in the field of drug discovery and various pharmaceutical applications. Vibrational spectral investigations of the anti-Candidahave 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.

Imidazole Antifungals: A Review of Their Action Mechanisms on Cancerous Cells

“…As their names imply, antifungal drug is an agent which selectively kills fungal pathogens with minimal toxicity to the host and antifungal/antimitotic medication is to use these agents to treat and/or prevent serious systemic fungal infections [1]. According to their mode of action, there are seven known classes of antifungals including targeting ergosterol biosynthesis, fungal cell wall synthesis, sphingolipids biosynthesis, nucleic acid synthesis, protein biosynthesis, microtubules biosynthesis and disrupting fungal membrane.…”