Identification of Berbamine, Oxyacanthine and Rutin from Berberis asiatica as anti-SARS-CoV-2 compounds: An in silico study [0.03%]
Berberisasiatica中鉴定出的抗SARS-COV-2化合物：一项基于计算的研究中的贝巴米胺，氧蓟碱和芸香苷识别
Tanuja Joshi,Sunaullah Bhat,Hemlata Pundir et al.
Tanuja Joshi et al.
Owing to the shortage of specific medicines, the global pandemic of COVID-19 caused by SARS-CoV-2 has been the greatest challenge for the science community. Researchers from all over the world developed some drugs which failed to completely...
Exploring the factors that affect the themostability of barley limit dextrinase - Inhibitor complex [0.03%]
影响大麦极限糊精酶-抑制复合物热稳定性的因素分析
Juan Du,Shumin Hu,Jianjun Dong et al.
Juan Du et al.
Barley Limit dextrinase (Hordeum vulgare HvLD) is the unique endogenous starch-debranching enzyme, determining the production of a high degree of fermentation. The activity of HvLD is regulated by an endogenous LD inhibitor protein (LDI). I...
Does the reaction of nitrone derivatives with allenoates proceed by an initial (3 + 2) cycloaddition or O-Nucleophilic addition? A quantum chemical investigation [0.03%]
氮氧化物与烯炔酯的反应是先发生(3+2)环加成还是O-亲核加成？一项量子化学研究
Anthony Fosu,George Baffour Pipim,Richard Tia et al.
Anthony Fosu et al.
The question of whether the reaction between nitrone derivatives and allenoates proceeds with initial (3 + 2) cycloaddition (32CA) or the oxygen-nucleophilic (O-nucleophilic) addition has been theoretically investigated using density functi...
In silico identification of SARS-CoV-2 cell entry inhibitors from selected natural antivirals [0.03%]
从选定的天然抗病毒药物中进行计算识别SARS-CoV-2细胞入侵抑制剂
Yusuf Şimşek,Sahra Setenay Baran,Belma Aslım
Yusuf Şimşek
The aim of this study is to identify potential drug-like molecules against SARS-CoV-2 virus among the natural antiviral compounds published in the Encyclopedia of Traditional Chinese Medicine. To test inhibition capability of these compound...
Theoretical study of gas-phase detoxication of DMMP and DMPT using ammonia-borane and its analogous compound [0.03%]
氨硼烷及其类化合物用于气相解毒DMMP和DMPT的理论研究
Tamalika Ash,Tanay Debnath,Soumadip Banerjee et al.
Tamalika Ash et al.
The detoxication of DMMP (Dimethyl methylphosphonate) and DMPT (O, S-dimethyl methylphosphonothiolate) via hydrogenation have been investigated computationally employing density functional theory (DFT). In this present study, we aim to expl...
High-throughput virtual screening followed by in vitro investigation to identify new lead inhibitors of Cyclin Dependent Kinase 4 [0.03%]
高通量虚拟筛选结合体外研究鉴别Cyclin依赖性激酶4的新先导抑制剂
V Divya,V L Pushpa
V Divya
In the family of serine/threonine kinases, Cyclin Dependent Kinase 4 (CDK4), is an important regulator in numerous signal transduction pathways. The cell cycle is dysregulated in human breast adenocarcinoma (MCF-7). A set of various categor...
QSAR-guided pharmacophoric modeling reveals important structural requirements for Polo kinase 1 (Plk1) inhibitors [0.03%]
QSAR指导的药效团建模揭示了Polo激酶1 (Plk1)抑制剂的重要结构需求
Rand Shahin,Nabil N Al-Hashimi,Nour El-Huda Daoud et al.
Rand Shahin et al.
Targeting Polo-like kinase 1 (Plk1) by molecular inhibitors is being a promising approach for tumor therapy. Nevertheless, insufficient methodical analyses have been done to characterize the interactions inside the Plk1 binding pocket. In t...
E484K mutation in SARS-CoV-2 RBD enhances binding affinity with hACE2 but reduces interactions with neutralizing antibodies and nanobodies: Binding free energy calculation studies [0.03%]
SARS-CoV-2 RBD的E484K突变增强了与hACE2的结合亲和力，但减少了与中和抗体和纳米体的相互作用：结合自由能计算研究
Wei Bu Wang,Yu Liang,Yu Qin Jin et al.
Wei Bu Wang et al.
The pandemic of the COVID-19 disease caused by SARS-CoV-2 has led to more than 200 million infections and over 4 million deaths worldwide. The progress in the developments of effective vaccines and neutralizing antibody therapeutics brings ...
dockECR: Open consensus docking and ranking protocol for virtual screening of small molecules [0.03%]
dockECR：用于小分子虚拟筛选的开放共识对接和排序协议
Rodrigo Ochoa,Karen Palacio-Rodriguez,Camila M Clemente et al.
Rodrigo Ochoa et al.
The development of open computational pipelines to accelerate the discovery of treatments for emerging diseases allows finding novel solutions in shorter periods of time. Consensus molecular docking is one of these approaches, and its main ...
Twisted bilayer arsenene sheets as a chemical sensor for toluene and M-xylene vapours - A DFT investigation [0.03%]
扭曲的双层砷烯薄膜作为化学品传感器检测甲苯和M-二甲苯蒸气-DFT研究
V Nagarajan,R Chandiramouli
V Nagarajan
2D (two-dimensional) materials are emerging in today's world. Among the 2D materials, arsenene sheets are prominently used as chemical and biosensors. In the present work, the twisted bilayer arsenene sheets (TB-AsNS) are used to adsorb tol...