哒嗪衍生物:分子对接、ADMET 预测和抗高血压活性合成。

Gagandeep Kaur, Ankur Thakur, Lovish Sharma, Nidhi Rani
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引用次数: 0

摘要

导言:由于整合了计算方法,特别是计算机辅助药物设计(CADD),药物发现和开发领域取得了显著进步。发现和创造新药涉及结构改造,以提高其有效性和物理属性。这通常包括采用半合成技术来彻底研究结构-活性关系。分子生物学、计算化学、组合化学和高通量筛选等领域取得的显著进展正在推动制药业发生变革:背景:高血压是一个重要的健康问题,会增加心脏、肾脏和大脑并发症以及其他健康问题的几率。它是导致全球过早死亡的主要原因。因此,寻找副作用小、治疗活性高的新型降压化合物非常重要:方法:在对哒嗪衍生物进行分子对接后,对化合物进行了 In-silico ADMET 分析。随后,合成了低分子量化合物。在合成的化合物中,表征程序包括 TLC、傅立叶变换红外光谱、1HNMR 和 LC-MS 技术:结果:化合物 8 与 alpha A1 和 beta 1 肾上腺素能受体的分子对接结果最理想。化合物 3、5 和 6 符合基本的 ADMET 标准。随后,化合物 3、4 和 5 又进行了额外的合成和表征程序,包括 TLC、傅立叶变换红外光谱、1H-NMR 和 LC-MS 技术:在化合物 6、8、10 和 11 中也观察到了类似的行为,所有这些化合物都违反了辉瑞公司关于 TPAS 的 3/75 规则。这些 b-苯甲酰基丙酸的肼解作用产生了哒嗪,可用于合成哒嗪衍生物。TLC、FT-IR、1HNMR 和 LCMS 对这些化合物进行了表征。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
WITHDRAWN: Pyridazine Derivatives: Molecular Docking ADMET Prediction and Synthesis for Antihypertensive Activity

The article has been withdrawn at the request of the authors of the journal Cardiovascular & Hematological Agents in Medicinal Chemistry.

Bentham Science apologizes to the readers of the journal for any inconvenience this may have caused.

The Bentham Editorial Policy on Article Withdrawal can be found at https://benthamscience.com/editorial-policies-main.php

Bentham science disclaimer: It is a condition of publication that manuscripts submitted to this journal have not been published and will not be simultaneously submitted or published elsewhere. Furthermore, any data, illustration, structure or table that has been published elsewhere must be reported, and copyright permission for reproduction must be obtained. Plagiarism is strictly forbidden, and by submitting the article for publication the authors agree that the publishers have the legal right to take appropriate action against the authors, if plagiarism or fabricated information is discovered. By submitting a manuscript the authors agree that the copyright of their article is transferred to the publishers if and when the article is accepted for publication.

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