Poster Title

The X-Ray Crystallography Analyses of an Anti-Thyroid Compound: 1-methyl,2-mercaptoimidazol (MMI)

Grade Level at Time of Presentation

Sophomore

Institution

Western Kentucky University

KY House District #

8

KY Senate District #

3

Department

Chemistry

Abstract

The X-Ray Crystallography Analyses of an Anti-Thyroid Compound: 1-methyl,2-mercaptoimidazol (MMI)

Sherafghan Khan, Edwin Stevens (PhD), and Western Kentucky University Department of Chemistry

Hyperthyroidism is the over activity of the thyroid gland, producing an excess of thyroid hormones. This gland is located in the anterior neck, just below the laryngeal prominence and is involved in converting digested iodide into the thyroid hormones thyroxine (T4) and triiodothyronine (T3). One of the key enzymes involved in this process is thyroid peroxidase (TPO), which is synthesized with the help of thyroid stimulating hormone (TSH) found in the anterior pituitary gland. Current methods for treating hyperthyroidism involve administering an anti-thyroid drug such as 1-methyl,2-mercaptoimidazol (MMI). This compound blocks the production of TPO, and this in turn blocks excess production of the thyroid hormones. Our x-ray diffraction study has resulted in the first detailed 3-D molecular structure determination of MMI, and our goal is to use this structural information with additional high resolution x-ray measurements to determine the distribution of electrons in the drug molecule. This data will provide a better understanding of the factors important in binding of MMI to TPO and the mechanism of inhibition, which may lead to design of safer and more effective drugs for the treatment of hyperthyroidism.

MMI crystalizes in the triclinic space group P-1 with 4 molecules in the unit cell. Over 100,000 x-ray scattered intensity measurements were collected at a temperature of -153oC using a Bruker automated x-ray diffractometer located in the Advanced Materials Institute at WKU. This data reveals that crystals of MMI contain 2 unique molecules, which are connected with neighbors using an extensive network of N-H to S and weaker C-H to S hydrogen bonds.

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The X-Ray Crystallography Analyses of an Anti-Thyroid Compound: 1-methyl,2-mercaptoimidazol (MMI)

The X-Ray Crystallography Analyses of an Anti-Thyroid Compound: 1-methyl,2-mercaptoimidazol (MMI)

Sherafghan Khan, Edwin Stevens (PhD), and Western Kentucky University Department of Chemistry

Hyperthyroidism is the over activity of the thyroid gland, producing an excess of thyroid hormones. This gland is located in the anterior neck, just below the laryngeal prominence and is involved in converting digested iodide into the thyroid hormones thyroxine (T4) and triiodothyronine (T3). One of the key enzymes involved in this process is thyroid peroxidase (TPO), which is synthesized with the help of thyroid stimulating hormone (TSH) found in the anterior pituitary gland. Current methods for treating hyperthyroidism involve administering an anti-thyroid drug such as 1-methyl,2-mercaptoimidazol (MMI). This compound blocks the production of TPO, and this in turn blocks excess production of the thyroid hormones. Our x-ray diffraction study has resulted in the first detailed 3-D molecular structure determination of MMI, and our goal is to use this structural information with additional high resolution x-ray measurements to determine the distribution of electrons in the drug molecule. This data will provide a better understanding of the factors important in binding of MMI to TPO and the mechanism of inhibition, which may lead to design of safer and more effective drugs for the treatment of hyperthyroidism.

MMI crystalizes in the triclinic space group P-1 with 4 molecules in the unit cell. Over 100,000 x-ray scattered intensity measurements were collected at a temperature of -153oC using a Bruker automated x-ray diffractometer located in the Advanced Materials Institute at WKU. This data reveals that crystals of MMI contain 2 unique molecules, which are connected with neighbors using an extensive network of N-H to S and weaker C-H to S hydrogen bonds.