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用已知Covid-19点对素进行分子对接分析

Sridevi Chandra Subash Chandran¹, Ireen Christopher^2,3, Aishwariya Sounderraajan^2,3

¹Sastra Deemed University, Tirumalaisamudram, Thanjavur - 613401, India.

|December 4, 2023

概括

植物化合物奎尔塞显示出对控制COVID-19的承诺. 它有利的药物特性和强大的分子相互作用表明它有可能作为对抗病毒的治疗剂.

科学领域:

药理学药理学是指药理学的学科.
生物化学生物化学
计算化学的计算化学

背景情况:

COVID-19 流行病在患者护理和治疗方面带来了重大挑战.
植物衍生化合物正在研究它们对抗病毒感染的治疗潜力.

研究的目的:

评估药理活性植物成分奎尔塞丁在治疗COVID-19方面的潜力.
评估奎尔塞丁的药物相似性及其与COVID-19目标的分子相互作用.

主要方法:

在体内分析奎尔塞丁的药理动力学特性 (ADMET值).
验证奎尔塞丁是否符合利宾斯基的五项规则.
分子对接模拟将奎尔塞丁和雷梅西维尔与COVID-19目标进行比较.

主要成果:

奎尔丁显示出有利的ADMET值,并遵守利宾斯基的五项规则.
分子相互作用显示,与remdesivir与COVID-19标相比,奎尔塞丁具有更大的结合倾向和H键相互作用潜力.

结论:

奎尔素具有适合药物开发的药理性质.
它强大的分子结合表明,奎尔塞丁可以成为管理COVID-19的可行的候选人.

关键词:

接收人接收人根据COVID-19的情况,停靠的对接方式文素 (Quercetin) 是一种文素.雷梅西维尔 (remdesivir) 是一种药物.

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