Synthesis and DFT analysis of non-covalent interactions in crystal structures of 6-R-2-alkoxy-, 2,3-di-, and 2,2,3-tri- tert-butylpyrrolo[1,2- b][1,2,4]triazines [0.03%]
6-R-2-烷氧基、2,3-二-和2,2,3-三-特丁基吡咯并[1,2-b][1,2,4]三嗪晶体结构的非共价相互作用的DFT分析及合成研究
Denis S Koltun,Sergey M Ivanov
Denis S Koltun
Novel 7-amino-3-tert-butyl-2-OR1-6-R2-pyrrolo[1,2-b][1,2,4]triazine-8-carbonitriles (R1 = CH2CO2Et, CH2Boc, Me, n-Bu; R2 = CO2Et, CO2 n-Bu, CO2 t-Bu, C6H4CO2 i-Pr) have been synthesized and investigated by X-ray diffraction. Nucleophilic re...
A computational evaluation of FDA medicines' ability to inhibit hypoxia-inducible factor prolyl hydroxylase-2 (PHD-2) for acute respiratory distress syndrome [0.03%]
一种计算评估FDA批准药物抑制缺氧诱导因子脯氨酰羟化酶-2（PHD-2）以治疗急性呼吸窘迫综合症的能力的方法
Jaikanth Chandrasekaran,Jayasudha Balasubramaniam
Jaikanth Chandrasekaran
COVID-19 infection is associated with a significant fatality rate in individuals suffering from severe acute respiratory distress syndrome (ARDS). Among the several possibilities, inhibition of hypoxia-inducible factor prolyl hydroxylase-2 ...
Rational identification of small molecules derived from 9,10-dihydrophenanthrene as potential inhibitors of 3CLpro enzyme for COVID-19 therapy: a computer-aided drug design approach [0.03%]
基于计算机辅助药物设计策略的三维分子对接：从9,10-二氢菲衍生物中合理筛选出潜在的抗新冠肺炎Mpro酶抑制剂研究
Ossama Daoui,Souad Elkhattabi,Samir Chtita
Ossama Daoui
Small molecules such as 9,10-dihydrophenanthrene derivatives have remarkable activity toward inhibition of SARS-CoV-2 3CLpro and COVID-19 proliferation, which show a strong correlation between their structures and bioactivity. Therefore, th...
Exploration of chalcones as 3-chymotrypsin-like protease (3CLpro) inhibitors of SARS-CoV-2 using computational approaches [0.03%]
基于计算方法探究黄酮茋类化合物作为SARS-CoV-2 胰凝乳蛋白酶抑制剂的作用机制
Thua-Phong Lam,Dac-Nhan Nguyen,Tan Thanh Mai et al.
Thua-Phong Lam et al.
The main protease 3CLpro is one of the potential targets against coronavirus. Inhibiting this enzyme leads to the interruption of viral replication. Chalcone and its derivatives were reported to possess the ability to bind to 3CLpro proteas...
Priyanka Andola,Jishu Pagag,Durgam Laxman et al.
Priyanka Andola et al.
COVID-19 disease caused by severe acute respiratory syndrome coronavirus-2 (SARS-CoV2) has resulted in tremendous loss of lives across the world and is continuing to do so. Extensive work is under progress to develop inhibitors which can pr...
SMILES-based 2D-QSAR and similarity search for identification of potential new scaffolds for development of SARS-CoV-2 MPRO inhibitors [0.03%]
基于SMILES的二维QSAR和相似性搜索以识别SARS-CoV-2 MPRO抑制剂的新支架潜在候选物
Adriana Santos Costa,João Paulo Ataide Martins,Eduardo Borges de Melo
Adriana Santos Costa
COVID-19, whose etiological agent is the SARS-CoV-2 virus, has caused over 537.5 million cases and killed over 6.3 million people since its discovery in 2019. Despite the recent development of the first drugs indicated for treating people a...
Drug repurposing against main protease and RNA-dependent RNA polymerase of SARS-CoV-2 using molecular docking, MM-GBSA calculations and molecular dynamics [0.03%]
基于分子对接、MM-GBSA计算和分子动力学的药物再定位针对SARS-CoV-2的主要蛋白酶和RNA依赖性RNA聚合酶
Ahmed O Mohammed,Mazin I Abo-Idrees,Alaa A Makki et al.
Ahmed O Mohammed et al.
A virus called severe acute respiratory distress syndrome coronavirus type 2 (SARS-CoV-2) is the causing organism of coronavirus disease 2019 (COVID-19), which has severely affected human life and threatened public health. The pandemic took...
Identification, virtual screening and molecular dynamic analysis of novel TMPRSS2 inhibitors from natural compound database as potential entry-blocking agents in SARS-CoV-2 therapy [0.03%]
从天然化合物数据库中鉴定、虚拟筛选和分子动态分析SARS-CoV-2疗法中的新型TMPRSS2抑制剂作为潜在的进入阻断剂
Suman Manandhar,K Sreedhara Ranganath Pai,Praveen Thaggikuppe Krishnamurthy et al.
Suman Manandhar et al.
Scientific insights gained from the severe acute respiratory syndrome (SARS) and middle east respiratory syndrome (MERS) outbreaks have been assisting scientists and researchers in the quest of antiviral drug discovery process against sever...
Phytochemicals as potential inhibitors for COVID-19 revealed by molecular docking, molecular dynamic simulation and DFT studies [0.03%]
基于分子对接、分子动力学模拟及DFT研究发现的潜在新冠肺炎抑制剂植物化学物质
Vinduja Puthanveedu,Karuvanthodi Muraleedharan
Vinduja Puthanveedu
The COVID-19 pandemic outbreak demands the designing of potential drugs as there is no specific treatment available. Thanks to their safety and effectiveness, phytochemicals have been used to treat various diseases, including antiviral ther...