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Computational Studies Of Melatonin Analogues, Jessica Lynne Baima

Honors Theses

Melatonin (MLT, N-Acetyl-5-methoxytryptamine), a naturally occurring hormone produced by the pineal gland, plays a crucial role in the regulation of circadian rhythms. Melatonin supplements are utilized in treating various sleep disorders, but detrimental side effects currently discourages its use in space. Computer generated molecular models of MLT analogues were studied with the purpose of resolving the deficiencies within existing therapeutic agents by constructing an enhanced MLT analogue. The MT receptor binding data for each analogue was obtained from the literature and Sybyl 6.9 was used to perform 3-D quantitative structure-activity relationship (QSAR) studies on eight data sets, using the comparative …