The Development of New Molecules Having Antiemetic Activity Using Molecular Modeling

K. E. Kanouni, Yacine Benguerba
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Abstract

The solubility of a drug in water or in the blood represents the most desired parameter in medicine. Our aim is to obtain molecules with properties more effective than those of metoclopramide. In this work, two molecules with high solubility are constructed. Metoclopramide (a benzamide derivative) is a dopamine receptor antagonist used as an antiemetic drug. Its solubility in water is 200 mg/L at 25°C. In this work, we will develop two other molecules that have the same therapeutic activity of metoclopramide with a higher solubility in water, therefore in the blood, without affecting the other properties. The two molecules developed by molecular modeling with a chemical modification of the OH group of metoclopramide have a high solubility: approximately 3 times and 8 times that of metoclopramide. For the other physicochemical properties, there is a great similarity between the molecules. Thus, the two proposed molecules will have antiemetic activity, the second molecule will be more favorable because of its higher solubility and the number of HBA and HBD.
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利用分子模拟技术开发具有止吐活性的新分子
药物在水或血液中的溶解度是医学上最需要的参数。我们的目标是获得比甲氧氯普胺更有效的分子。在这项工作中,构建了两个高溶解度的分子。甲氧氯普胺(苯甲酰胺衍生物)是一种多巴胺受体拮抗剂,用作止吐药物。25℃时在水中的溶解度为200mg /L。在这项工作中,我们将开发另外两种分子,它们具有与甲氧氯普胺相同的治疗活性,在水中具有更高的溶解度,因此在血液中,而不会影响其他性质。通过对甲氧氯普胺OH基团进行化学修饰的分子模拟开发的两个分子具有高溶解度:约为甲氧氯普胺的3倍和8倍。对于其他物理化学性质,分子之间有很大的相似之处。因此,这两种分子将具有止吐活性,第二种分子将更有利,因为它的溶解度更高,HBA和HBD的数量也更多。
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