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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

1Chemistry Department, School of science, University of Management and Technology Lahore, Pakistan; 2Institute of Biochemistry, University of Balochistan, Quetta, Pakistan.

 
*Correspondence | Muhammad Aziz, Institute of Biochemistry University of Balochistan, Quetta, Pakistan; Email: aziz1sh@hotmail.com

Figure 1:

Structure of N-Methyl benzothiazolium iodide.

Figure 2:

The I.R spectrum of N- methyl Benzothiazolium Iodide conformer calculated with B3LYP. The spectrum is plotted against frequency (x-axis) and intensities (y-axis).

Figure 3:

The Raman spectrum of N- methyl Benzothiazolium Iodide conformer calculated with B3LYP. The spectrum is plotted against frequency (x-axis) and intensities (y-axis).

Figure 4:

Show the interaction of N- methyl Benzothiazolium Iodide with lanosterol 14α-demethylase.

Sarhad Journal of Agriculture

December

Vol. 38, Iss. 4, Pages 1160-1546

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