Indian Journal of Forensic Medicine & Toxicology

Jyotsna Chauhan ¹, Rachna Tiwari ¹, R. K. Tiwari ²

Affiliations
1 Physics Department in Rajeev Gandhi Technical University Bhopal, IN
2 Physics Department in Jiwaji University Gwalior, IN

Abstract

The activity of fungicides is intimately related to its chemical structure. Knowledge about the chemical structure of a chemical is useful for the synthesis of new compounds with more specific actions and fewer adverse reactions, to increase/ decrease the duration of action of the original drug or to get a more potent compound, to restrict the action to a specific system of the body and to reduce the adverse reactions, toxicity and other disadvantages associated. We can understand the basic chemical groups responsible for drug action. Recently it has been observed that some of the fungicides are loosing their effects. So analogous compounds can be designed as substitute, if their structures are known. A rational approach to test these fungicides is to know the three dimensional structure of these compounds and macromolecular receptor sites as well as their molecular complex .The structures of these compounds can be obtained by X-ray diffraction method in crystalline form and they will invariably be similar to their structure in solutions.

Keywords

X-ray Crystallography, Systemic Fungicides, Triazole Structure.

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Jyotsna Chauhan ¹

Affiliations
1 Department of physics, Rajeev Gandhi Technical University, Bhopal, IN

Abstract

The unit cell parameters of â-4( Chlorophenoxy)-á- (1,1dimethylethyl)1H-1,2,4-triazole-1-ethanol are a = 8. 130(2) Å b = 16. 790(2) Å c=21. 990Å. á=90Ú b=92.52(1) Ú ã=90Ú .The space group is determined to be P21/n. The measured density is 1. 3215g/cm3 and calculated density is 1. 3102g/cm3. The average bond distances of C-H and N-H types are 0. 96(2)Å and 0. 90(1)Å respectively. The Unit cell parameter of 1-(4-Chlorophenoxy) 3,3-dimethyl-1- H(1,2,4- triazole-1-Y-1)2-butanone are a=8.16(10) Å, b=16.81(3) Å c=22 05(2) Å ,á=90Ú b=92. 37 (1) Ú ã=90Ú and Z=8 and space group is determined P21/n. The measured density is 1. 291ìg/cm3 and calculated density is 1. 295ìg/cm3. We can see that although there are different chemical groups attached with both the compounds(.Ehanol group is attached with one systemic fungicides while butanone with another.) but their cell parameters and average bond distances and angles are nearly equal.. Thus we determine the three-dimensional structure, molecular dimensions, molecular geometry, electronic structure and the conformation of fungicides and analyze their crystal structures also. Then correlate the chemical activity by substituting the chemically active groups at the crucial sites of the model fungicide to enhance chemical affinity and introduce conformational changes in the fungicides to make than more effective, active and to some extent cheaper.

Keywords

X-ray Crystallography, Systemic Fungicides, Triazole Structure.

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