scholarly journals In Silico Investigation of Potential Src Kinase Ligands from Traditional Chinese Medicine

PLoS ONE ◽  
2012 ◽  
Vol 7 (3) ◽  
pp. e33728 ◽  
Author(s):  
Weng Ieong Tou ◽  
Calvin Yu-Chian Chen
2020 ◽  
Author(s):  
Wahyu Prasetyo ◽  
Triana Kusumaningsih ◽  
Maulidan Firdaus

<div>Since the worldwide is currently facing the COVID-19 pandemic, there are no drugs or vaccines have been approved</div><div>for the treatment of SARS-CoV-2 infection. Therefore, there is an urgent need for in-depth research on emerging</div><div>human infectious coronaviruses. As part of our endeavour in combating this COVID-19 pandemic, in this paper, we</div><div>report on the discovery of an active antiviral small-molecule from Indonesian traditional herbal medicine used in Jamu</div><div>to inhibit 3CLpro of SARS-CoV-2 using in-silico approaches. As one of the mega biodiversity countries, Indonesia has</div><div>more than 1,180 species that can be prospected for medicine plants. Jamu, the Indonesian traditional herbal medicine,</div><div>is supposed to have similar potentials as those of traditional Chinese medicine (TCM). However, due to the lack of</div><div>scientific proof, Jamu is not recognised in the Guideline of COVID-19 Patients, particularly in Indonesia. Thus, in</div><div>this study, we performed virtual docking screening along with pharmacokinetic and DFT studies of selected 49</div><div>bioactive phytochemicals from several medicinal plants used in Jamu against the 3CLpro enzyme of SARS-CoV-2.</div><div>From the result, it was noted that from a set of 49 phytochemicals of medicinal plants used in Jamu, 2 phytochemicals,</div><div>i.e., Luteolin and Naringenin were identified as potential druggable inhibitors candidates of 3CLpro of SARS CoV-2.</div>


2020 ◽  
Vol 3 ◽  
pp. 19-19
Author(s):  
Mire Zloh ◽  
Milan Ilić ◽  
Nikola Jojić ◽  
Slobodan Gigov ◽  
Nataša Jovanović Lješković

2019 ◽  
Vol 62 (21) ◽  
pp. 10004-10004
Author(s):  
Faraz Shaikh ◽  
Yuguang Zhao ◽  
Luis Alvarez ◽  
Maria Iliopoulou ◽  
Christopher Lohans ◽  
...  

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
Shao-Xing Dai ◽  
Wen-Xing Li ◽  
Fei-Fei Han ◽  
Yi-Cheng Guo ◽  
Jun-Juan Zheng ◽  
...  

2021 ◽  
Vol 16 (10) ◽  
pp. 1934578X2110308
Author(s):  
Ching-Wen Huang ◽  
Hai-Anh Ha ◽  
Shih-Chang Tsai ◽  
Chi-Cheng Lu ◽  
Chao-Ying Lee ◽  
...  

Due to the significantly negative impact of the coronavirus (CoV) disease (COVID-19) pandemic on the health of the community and the economy, it remains urgent and necessary to develop a safe and effective treatment method for COVID-19. Huang-Lian-Shang-Qing-Wan (HLSQW) is a herbal formula of traditional Chinese medicine (TCM) that has been applied extensively for treating “wind-heat-associated” symptoms in the upper parts of the body. The objective of the present in silico study was to investigate the potential effects of HLSQW in the context of severe acute respiratory syndrome (SARS)-CoV-2 infection. We analyzed the possible interactions between bioactive compounds within HLSQW on targets that may confer antiviral activity using network pharmacology and pharmacophore-based screening. HLSQW was found to potentially target a number of pathways and the expression of various genes to regulate cell physiology and, consequently, the anti-viral effects against SARS-CoV-2. Bioactive compounds contained within HLSQW may exert combined effects to reduce the production of proinflammatory factors, which may trigger the “cytokine storm” in patients with severe COVID-19. Results from molecular modeling suggested that the bioactive HLSQW components puerarin, baicalin, and daidzin exhibit high binding affinity to the active site of 3-chymotrypsin-like cysteine protease (3CLpro) to form stable ligand-protein complexes, thereby suppressing SARS-CoV-2 replication. In addition, our results also demonstrated protective effects of the HLSQW extract against cell injury induced by the proinflammatory cytokines tumor necrosis factor-α, interleukin (IL)-1β, and IL-6, against reactive oxygen species production and nuclear factor-κB activity in normal human lung cells in vitro. To conclude, HLSQW is a potential TCM remedy that warrants further study with the aim of developing an effective treatment for COVID-19 in the future.


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