In silico study to identify novel potential thiadiazole-based molecules as anti-Covid-19 candidates by hierarchical virtual screening and molecular dynamics simulations [0.03%]
基于分层虚拟筛选和分子动力学模拟的抗新冠噻二唑衍生物候选药物的理论研究
Huda R M Rashdan,Aboubakr H Abdelmonsef
Huda R M Rashdan
In the present study, a new category of 1,3,4-thiadiazoles was developed by submitting methyl 2-(4-hydroxy-3-methoxybenzylidene) hydrazine-1-carbodithioate to react with the appropriate hydrazonoyl halides in presence of few drops of diisop...
Study of nonlinear optical responses of phytochemicals of Clitoria ternatea by quantum mechanical approach and investigation of their anti-Alzheimer activity with in silico approach [0.03%]
量子力学方法研究蝴蝶兰化学非线性光学响应及其抗阿兹海默活性的计算研究
Shradha Lakhera,Kamal Devlal,Meenakshi Rana et al.
Shradha Lakhera et al.
Clitoria ternatea is a flowering plant with promising medicinal plants with a wide variety of active phytochemicals. The present study aimed at the computational investigation of the nonlinear optical (NLO) responses of the active phytochem...
Repurposing FDA approved drugs as possible anti-SARS-CoV-2 medications using ligand-based computational approaches: sum of ranking difference-based model selection [0.03%]
基于配体的计算方法在筛选SARS-CoV-2潜在抑制剂方面的应用：排名差异和模型选择
Priyanka De,Vinay Kumar,Supratik Kar et al.
Priyanka De et al.
The worldwide burden of coronavirus disease 2019 (COVID-19) is still unremittingly prevailing, with more than 440 million infections and over 5.9 million deaths documented so far since the SARS-CoV-2 (severe acute respiratory syndrome coron...
Integrated computational approach towards repurposing of antimalarial drug against SARS-CoV-2 main protease [0.03%]
整合计算方法用于抗疟药物重定位以对抗SARS-CoV-2主要蛋白酶
Neelutpal Gogoi,Purvita Chowdhury,Ashis Kumar Goswami et al.
Neelutpal Gogoi et al.
Huge vaccination drives are underway around the world for the ongoing COVID-19 pandemic. However, the search for antiviral drugs is equally crucial. As new drug discovery is a time-consuming process, repurposing of existing drugs or develop...
Towards the discovery of potential RdRp inhibitors for the treatment of COVID-19: structure guided virtual screening, computational ADME and molecular dynamics study [0.03%]
基于结构的虚拟筛选、计算药代动力学及分子动力学模拟指导发现新冠RNA依赖性RNA聚合酶抑制剂
Aftab Alam,Gopal Prasad Agrawal,Shamshir Khan et al.
Aftab Alam et al.
Coronavirus disease 2019 (COVID-19) has become a major challenge affecting almost every corner of the world, with more than five million deaths worldwide. Despite several efforts, no drug or vaccine has shown the potential to check the ever...
Identification of some dietary flavonoids as potential inhibitors of TMPRSS2 through protein-ligand interaction studies and binding free energy calculations [0.03%]
通过蛋白质-配体相互作用研究和结合自由能计算鉴定一些膳食黄酮作为TMPRSS2的潜在抑制剂
Jibin K Varughese,Kavitha J,Sindhu K S et al.
Jibin K Varughese et al.
The continuing threat of COVID-19 and deaths need an urgent cost-effective pharmacological approach. Here, we examine the inhibitory activity of a group of dietary bioactive flavonoids against the human protease TMPRSS2, which plays a major...
Hybrid drug-screening strategy identifies potential SARS-CoV-2 cell-entry inhibitors targeting human transmembrane serine protease [0.03%]
混合药物筛选策略识别出潜在的人类跨膜丝氨酸蛋白酶冠状病毒进入抑制剂
Yufei Feng,Xiaoning Cheng,Shuilong Wu et al.
Yufei Feng et al.
The spread of coronavirus infectious disease (COVID-19) is associated with the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), which has risked public health more than any other infectious disease. Researchers around the globe...
Antiviral phytocompounds "ellagic acid" and "(+)-sesamin" of Bridelia retusa identified as potential inhibitors of SARS-CoV-2 3CL pro using extensive molecular docking, molecular dynamics simulation studies, binding free energy calculations, and bioactivity prediction [0.03%]
基于分子对接、分子动力学模拟和结合自由能计算的丁公藤抗病毒植物化合物“ellagic acid”和“(+)-sesamin”抑制SARS-CoV-2 3CL pro潜能的研究及活性预测
Abd Kakhar Umar,James H Zothantluanga,Keerthic Aswin et al.
Abd Kakhar Umar et al.
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has infected billions and has killed millions to date. Studies are being carried out to find therapeutic molecules that can potentially inhibit the replication of SARS-CoV-2. 3-ch...
In silico investigation of phytoconstituents from Cameroonian medicinal plants towards COVID-19 treatment [0.03%]
计算研究喀麦隆药用植物中的植物恒定成分作为COVID-19治疗药物
Samir Chtita,Romuald Tematio Fouedjou,Salah Belaidi et al.
Samir Chtita et al.
In silico studies performed on the metabolites of four Cameroonian medicinal plants with a view to propose potential molecules to fight against COVID-19 were carried out. At first, molecular docking was performed for a set of 84 selected ph...
In silico bioprospecting of taraxerol as a main protease inhibitor of SARS-CoV-2 to develop therapy against COVID-19 [0.03%]
计算筛选牛膝甾醇作为SARS-CoV-2主要蛋白酶抑制剂开发COVID-19治疗药物
Somdutt Mujwar,Ranjit K Harwansh
Somdutt Mujwar
COVID-19 was caused by a novel coronavirus known as SARS-CoV-2. The COVID-19 disease outbreak has been avowed as a global pandemic by the World Health Organization at the end of March 2020. It leads to the global economic crash, resulting i...