The binding mechanism of ivermectin and levosalbutamol with spike protein of SARS-CoV-2 [0.03%]
伊维菌素和 Levosalbutamol 与 SARS-CoV-2 病毒刺突蛋白的结合机制研究
Joyanta Kumar Saha,Md Jahir Raihan
Joyanta Kumar Saha
In this study, we have investigated the binding mechanism of two FDA-approved drugs (ivermectin and levosalbutamol) with the spike protein of SARs-CoV-2 using three different computational modeling techniques. Molecular docking results pred...
Synthesis and crystal structures of 7,8-bromo (dibromo)-3- tert-butylpyrazolo[5,1- c][1,2,4]triazines [0.03%]
7,8-溴（二溴）-3-特丁基吡唑并[5,1-c][1,2,4]三嗪的合成与晶体结构
Sergey M Ivanov,Denis S Koltun
Sergey M Ivanov
Single crystal structures in a series of 7-bromo-, 8-bromo-, and 7,8-dibromo-3-tert-butylpyrazolo[5,1-c][1,2,4]triazin-4(1H)-ones have been investigated by X-ray diffraction. Novel 7-bromo- and 7,8-dibromo-3-tert-butylpyrazolo[5,1-c][1,2,4]...
Krisztina Hagymási
Krisztina Hagymási
At the time of COVID-19 coronavirus pandemia, the Nobel Prize of Physiology or Medicine 2020 was awarded jointly to three researchers Harvey J. Alter, Charles M. Rice, and Michael Houghton for the discovery of Hepatitis C virus. Their works...
Combination and tricombination therapy to destabilize the structural integrity of COVID-19 by some bioactive compounds with antiviral drugs: insights from molecular docking study [0.03%]
一些生物活性化合物与抗病毒药物联合或三联疗法破坏COVID-19结构完整性的研究：基于分子对接的见解
H R Abd El-Mageed,Doaa A Abdelrheem,Shimaa A Ahmed et al.
H R Abd El-Mageed et al.
Recently, the SARS-CoV-2 (COVID-19) pandemic virus has been spreading throughout the world. Until now, no certified drugs have been discovered to efficiently inhibit the virus. The scientists are struggling to find new safe bioactive inhibi...
Discovery of small molecule PLpro inhibitor against COVID-19 using structure-based virtual screening, molecular dynamics simulation, and molecular mechanics/Generalized Born surface area (MM/GBSA) calculation [0.03%]
基于结构的虚拟筛选、分子动力学模拟和分子力学/广义Born表面面积(MM/GBSA)计算发现抗COVID-19的小分子PLpro抑制剂
Jie Pang,Shan Gao,Zengxian Sun et al.
Jie Pang et al.
COVID-19 is spreading in a global pandemic that is endangering human life and health. Therefore, there is an urgent need to target COVID-19 to find effective treatments for this emerging acute respiratory infection. Viral Papain-Like cystei...
Repurposing metocurine as main protease inhibitor to develop novel antiviral therapy for COVID-19 [0.03%]
作为主蛋白酶抑制剂重新利用美托库林以开发COVID-19的新型抗病毒疗法
Rashi Jain,Somdutt Mujwar
Rashi Jain
The outbreak of severe acute respiratory syndrome coronavirus-2 is causing a serious disaster through coronavirus disease-19 (COVID-19) around the globe. A large segment of the population from every corner of the world is already infected w...
Destabilizing the structural integrity of COVID-19 by caulerpin and its derivatives along with some antiviral drugs: An in silico approaches for a combination therapy [0.03%]
石花菜碱和衍生物以及一些抗病毒药物通过破坏新冠病毒的结构完整性来抑制其活性：组合疗法的计算机模拟方法
Shimaa A Ahmed,Doaa A Abdelrheem,H R Abd El-Mageed et al.
Shimaa A Ahmed et al.
Presently, the SARS-CoV-2 (COVID-19) pandemic has been spreading throughout the world. Some drugs such as lopinavir, simeprevir, hydroxychloroquine, chloroquine, and amprenavir have been recommended for COVID-19 treatment by some researcher...
How the ascorbic acid and hesperidin do improve the biological activities of the cinnamon: theoretical investigation [0.03%]
抗坏血酸和橙皮素如何改善肉桂的生物活性：理论研究
Bachir Zouchoune
Bachir Zouchoune
DFT/B3LYP calculations have been performed on series of molecules of natural products containing cinnamon and citrus, namely, cinnamic aldehyd, ascorbic acid and hesperidin. This theoretical investigation predicts the biological activities ...
Unravelling the regio- and stereoselective synthesis of bicyclic N,O-nucleoside analogues within the molecular electron density theory perspective [0.03%]
从分子电子密度理论角度解析双环N,O-核苷类似物的区域选择性和立体选择性合成过程
Nivedita Acharjee
Nivedita Acharjee
The [3 + 2] cycloaddition (32CA) reactions of 1-pyrroline-1-oxide with N-vinyl nucleobases leading to bicyclic N,O nucleoside analogues have been studied within the molecular electron density theory (MEDT) at the MPWB1K/6-311G(d,p) computat...
In silico fight against novel coronavirus by finding chromone derivatives as inhibitor of coronavirus main proteases enzyme [0.03%]
通过计算机寻找染料木素衍生物作为冠状病毒主要蛋白酶抑制剂以抗击新型新型冠状病毒
Nayim Sepay,Nadir Sepay,Ashique Al Hoque et al.
Nayim Sepay et al.
Novel coronavirus, 2019-nCoV is a danger to the world and is spreading rapidly. Very little structural information about 2019-nCoV make this situation more difficult for drug designing. Benzylidenechromanones, naturally occurring oxygen het...