December 2022 | Volume 38 | Issue 4 | Page 1235 Sarhad Journal of Agriculture Research Article Introduction C hemicals are widely used to control diseases (Zhou and Wang, 2018) but due to their hazardous efects farmers avoid the uses of diferent chemicals (Rashwan and Hammad, 2020). But when these chemicals enhance the quality of crops and successfully saves them from fungi, bringing back farmers towards chemical use. A study shows that Benzothiazolium a mother compound also enhances the sugar content of plants (Sekerka and Sutoris, 1985; Sutoris et al., 1988). Methyl-Alkyl Benzothiazolium iodide is a well-known organic salt also propounded in literature as an ionic liquid. It is further added Methyl-Alkyl Benzothiazolium iodides are not true salt and not true ionic liquid but resemble with them. A large number of therapeutic agents are synthesized with the aid of Benzothiazolium (Ali and Siddiqui, 2013). Ionic liquid and organic salts were a subject of great importance; because of the unique chemical and physical properties. Ionic liquids could be recycled, that made all the processes less costly and used as a catalyst in very less quantity and proved potentially as environment-friendly (Talaty et al., 2004). Some investigations show that Methyl-Alkyl Benzothiazolium and its derivatives mainly tuned Abstract | Te 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. Te 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. Te 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. Sohail Nadeem 1 , Muhammad Aziz 2 *, Ayesha Mohy ud Din 1 and Tayyaba Jamil 1 1 Chemistry Department, School of science, University of Management and Technology Lahore, Pakistan; 2 Institute of Biochemistry, University of Balochistan, Quetta, Pakistan. Received | May 01, 2020; Accepted | April 14, 2022; Published | September 21, 2022 *Correspondence | Muhammad Aziz, Institute of Biochemistry University of Balochistan, Quetta, Pakistan; Email: aziz1sh@hotmail.com Citation | Nadeem, S., M. Aziz, A.M. Din and T. Jamil. 2022. Computational structural calculation of N-Methyl benzothiazolium iodide as an antifungal candidate. Sarhad Journal of Agriculture, 38(4): 1235-1239. DOI | https://dx.doi.org/10.17582/journal.sja/2022/38.4.1235.1239 Keywords | Salt, Ionic liquid, 3-Methyl benzothiazolium iodide, Fungicide, In suit Copyright: 2022 by the authors. Licensee ResearchersLinks Ltd, England, UK. Tis article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY ) license (https:// creativecommons.org/licenses/by/4.0/). Computational Structural Calculation of N-Methyl Benzothiazolium Iodide as an Antifungal Candidate