Structure-Based Drug Design and Development of Novel Synthetic Compounds with Anti-Viral Property against SARS-COV-2.

Q3 Pharmacology, Toxicology and Pharmaceutics

Current drug discovery technologies Pub Date : 2022-01-01 DOI:10.2174/1570163819666220128145724

Reshma Tendulkar, Aasma Chouhan, Avika Gupta, Aaliya Chaudhary, Chandani Dubey, Sushil Shukla

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引用次数: 1

Abstract

Background: The world is suffering from health and economic devastation due to the coronavirus disease-2019 (COVID-19) pandemic. Given the number of people affected and also the death rate, the virus is definitely a serious threat to humanity. The novel replication mechanism of the coronavirus is likely well understood, similar to prior studies on the severe acute respiratory syndrome (SARS-CoV-2) virus.

Objective: The antiviral activity of various compounds of the flavonoid class was checked against SARS-COVID-19 using diverse tools and software.

Methods: From the flavonoid compound class, 100 synthetic compounds with potential antiviral activity were selected and improved for screening and induced fit docking, which was reduced to 25 compounds with good docking scores and docking energies. In addition to the apparent match of the molecule with the shape of the binding pocket, a full analysis of the non-covalent interactions in the active site was assessed.

Results: Compounds nol26, fla37-fl40, an32, an39 showed a maximum docking score, which shows essential interactions for a tight bond. Now, all compounds are synthetic with beneficial drug-like properties.

Conclusion: During the docking study, an increased lipophilic interaction of compounds due to the presence of chlorine in nol26, fla37-fl40, an32, an39 was discovered. fla37-fla40 can be investigated as lead molecules against SARS-COV-2 in futuristic drug development.

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基于结构的抗SARS-COV-2新型合成化合物的药物设计与开发

背景:由于冠状病毒病-2019 (COVID-19)大流行，世界正在遭受健康和经济破坏。考虑到受感染的人数和死亡率，这种病毒绝对是对人类的严重威胁。与之前对严重急性呼吸综合征(SARS-CoV-2)病毒的研究类似，这种新型冠状病毒的复制机制可能已经得到了很好的理解。目的:利用多种工具和软件检测不同类黄酮类化合物对SARS-COVID-19的抗病毒活性。方法:从类黄酮化合物中筛选出100个具有潜在抗病毒活性的人工合成化合物进行筛选和诱导匹配对接，最终减少到对接分数和对接能较好的25个化合物。除了分子与结合袋形状的明显匹配外，还对活性位点的非共价相互作用进行了全面分析。结果:化合物nol26、fl37 -fl40、an32、和39的对接分数最高，显示了紧密键的必要相互作用。现在，所有的化合物都是具有有益的药物性质的合成物。结论:在对接研究中，发现在nol26、fl37 -fl40、fl32和fl39中由于氯的存在，化合物的亲脂性相互作用增加。在未来的药物开发中，fla37-fla40可作为抗SARS-COV-2的先导分子进行研究。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Current drug discovery technologies Pharmacology, Toxicology and Pharmaceutics-Drug Discovery

CiteScore

3.70

自引率

0.00%

发文量

期刊介绍： Due to the plethora of new approaches being used in modern drug discovery by the pharmaceutical industry, Current Drug Discovery Technologies has been established to provide comprehensive overviews of all the major modern techniques and technologies used in drug design and discovery. The journal is the forum for publishing both original research papers and reviews describing novel approaches and cutting edge technologies used in all stages of drug discovery. The journal addresses the multidimensional challenges of drug discovery science including integration issues of the drug discovery process.