Computational Structural Calculation of N-Methyl Benzothiazolium Iodide as an Antifungal Candidate
Computational Structural Calculation of N-Methyl Benzothiazolium Iodide as an Antifungal Candidate
Sohail Nadeem1, Muhammad Aziz2*, Ayesha Mohy ud Din1 and Tayyaba Jamil1
ABSTRACT
The aim of the current study is to elucidate the structural information, infrared and raman spectra of N-Methyl Alkyl Benzothiazolium iodide through computational methods as well as to evaluate its antifungal properties. In order to achieve the goal, softwares like Avogadro, Gamess, Gabedit, Chimera and free online databases were used. The infrared and raman spectra were computed at the harmonic level with restricted Hartree-Fock in basis sets 3-21G and 6-31G. Molecular docking is calculated using online server with Lanosterol 14α-demethylase to know antifungal properties. The theoretically computed results of heterocyclic organic molecule gives us information regarding the structural arrangement of atoms. On the basis of outcome of computational based result, it is concluded that the title molecule is a suitable future antifungal candidate.
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