A computational study of potential therapeutics for COVID-19 invoking conceptual density functional theory [0.03%]
基于概念密度泛函理论的潜在新冠肺炎治疗药物的计算研究
Saloni,Dimple Kumari,Prabhat Ranjan et al.
Saloni et al.
The pandemic, COVID-19, has caused social and economic disruption at a larger pace all over the world. Identification of an effective drug for the deadliest disease is still an exigency. One of the most promising approaches to combat the le...
Computational screening for investigating the synergistic regulatory potential of drugs and phytochemicals in combination with 2-deoxy-D-glucose against SARS-CoV-2 [0.03%]
计算筛选药物和植物化学物质与2-脱氧-D-葡萄糖联合对抗SARS-CoV-2的协同调节潜力的研究
Anshika Gupta,Shweta Singh Chauhan,Anamika Singh Gaur et al.
Anshika Gupta et al.
COVID-19 disease caused by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) was declared a global pandemic by the World Health Organization (WHO) in March 2020. Since then, the SARS-CoV-2 virus has impacted millions of lives wor...
Correction to: Scope of repurposed drugs against the potential targets of the latest variants of SARS-CoV-2 [0.03%]
Correction to: 老药在针对最新SARS-CoV-2变种潜在靶点中的适用范围
Vidya Niranjan,Anagha Shamsundar Setlur,Chandrashekar Karunakaran et al.
Vidya Niranjan et al.
[This corrects the article DOI: 10.1007/s11224-022-02020-z.]. © Springer Science+Business Media, LLC, part of Springer Nature 2022.
Published Erratum
Structural chemistry. 2022;33(6):2263. DOI:10.1007/s11224-022-02045-4 2022
Phytovid19: a compilation of phytochemicals research in coronavirus [0.03%]
Phytovid19：植物化学在冠状病毒研究中的编译
Anasuya Bhargav,Pratibha Chaurasia,Rohit Kumar et al.
Anasuya Bhargav et al.
The COVID-19 pandemic has immensely impacted global health causing colossal damage. The recent outbreak of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has increased the quest to explore phytochemicals as treatment options. ...
Divya M Teli,Bansari Patel,Mahesh T Chhabria
Divya M Teli
The SARS-CoV-2 virus has been identified as a causative agent for COVID-19 pandemic. About more than 6.3 million fatalities have been attributed to COVID-19 worldwide to date. Finding a viable cure for the illness is urgently needed in ligh...
Investigation of [3H]diazepam derivatives as allosteric modulators of GABAA receptor α1β2γ2 subtypes: combination of molecular docking/dynamic simulations, pharmacokinetics/drug-likeness prediction, and QSAR analysis [0.03%]
[3H]地西泮衍生物作为GABAA受体α1β2γ2亚型变构调节剂的研究：分子对接/动态模拟、药代动力学/类药物性质预测和QSAR分析的结合研究
Rachida Djebaili,Samir Kenouche,Ismail Daoud et al.
Rachida Djebaili et al.
In this paper, a data set of [3H] diazepam derivatives was analyzed using various computational methods: molecular docking/dynamic simulations, and QSAR analysis. The main aims of these studies are to understand the binding mechanisms by wh...
Molecular dynamic simulation suggests stronger interaction of Omicron-spike with ACE2 than wild but weaker than Delta SARS-CoV-2 can be blocked by engineered S1-RBD fraction [0.03%]
分子动力学模拟显示奥密克戎刺突与ACE2的相互作用强于原型弱于德尔塔新冠病毒可被工程化S1-RBD片段阻断
Dipannita Santra,Smarajit Maiti
Dipannita Santra
The SARS-CoV-2 claimed millions of lives, globally. Occurring from Wuhan (wild type) in December, 2019, it constantly mutated to Omicron (B.1.1.529), the predecessor to Delta. Omicron having ~ 32 spike mutations has variable infectivity-mul...
Scope of repurposed drugs against the potential targets of the latest variants of SARS-CoV-2 [0.03%]
已知作用于最新出现的SARS-CoV-2变体潜在靶点药物的作用范围
Vidya Niranjan,Anagha Shamsundar Setlur,Chandrashekar Karunakaran et al.
Vidya Niranjan et al.
The unprecedented outbreak of the severe acute respiratory syndrome (SARS) Coronavirus-2, across the globe, triggered a worldwide uproar in the search for immediate treatment strategies. With no specific drug and not much data available, al...
Natural inhibitors for severe acute respiratory syndrome coronavirus 2 main protease from Moringa oleifera, Aloe vera, and Nyctanthes arbor-tristis: molecular docking and ab initio fragment molecular orbital calculations [0.03%]
神經氨酸酶抑制劑治療流感：分子模擬和自由能微擾研究
Divya Shaji,Ryo Suzuki,Shohei Yamamoto et al.
Divya Shaji et al.
The novel coronavirus 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has spread rapidly worldwide, and new drug treatments for COVID-19 are urgently required. To find the potential inhibitors against ...
Identification of SARS-CoV-2 inhibitors through phylogenetics and drug repurposing [0.03%]
通过药物再利用和系统发育识别SARS-CoV-2抑制剂
Anamika Mishra,Viswajit Mulpuru,Nidhi Mishra
Anamika Mishra
The novel coronavirus that has affected the whole world is declared a pandemic by the World Health Organization. Since the emergence of this virus, researchers worldwide have searched for potential antivirals against it. Being an RNA virus,...