Evaluation of green tea polyphenols as novel corona virus (SARS CoV-2) main protease (Mpro) inhibitors - an in silico docking and molecular dynamics simulation study.
Reads0
Chats0
TLDR
This study shows that these three polyphenols from green tea can be used as potential inhibitors against SARS CoV-2 Mpro and are promising drug candidates for COVID-19 treatment.Abstract:
Coronavirus disease 2019 (COVID-19) is a viral respiratory disease which caused global health emergency and announced as pandemic disease by World Health Organization Lack of specific drug moleculread more
Citations
More filters
Journal ArticleDOI
Plants Metabolites: Possibility of Natural Therapeutics Against the COVID-19 Pandemic
TL;DR: It is revealed that the proposed plant metabolites can serve as potential anti- SARS-CoV-2 lead molecules for further optimization and drug development processes to combat COVID-19 and future pandemics caused by viruses.
Journal ArticleDOI
Phytochemicals containing biologically active polyphenols as an effective agent against Covid-19-inducing coronavirus
TL;DR: The known pharmacophore structures of bioactive substances can be useful in the elaboration of new anti-Covid-19 formulations and the benefit of using preparations containing phytochemicals is their high safety for patients and no side effects.
Journal ArticleDOI
An in-silico evaluation of different bioactive molecules of tea for their inhibition potency against non structural protein-15 of SARS-CoV-2.
Jatin Sharma,Vijay Kumar Bhardwaj,Vijay Kumar Bhardwaj,Rahul Singh,Vidya Rajendran,Rituraj Purohit,Rituraj Purohit,Sanjay Kumar +7 more
TL;DR: Barrigenol, Kaempferol, and Myricetin molecules displayed low binding energy during MMPBSA calculations, substantiating their strong association with Nsp15 and the inhibitory potential of these molecules could further be examined by in-vivo and in- vitro investigations to validate their use as inhibitors against Nsp 15 of SARS-CoV2.
Journal ArticleDOI
Potential use of polyphenols in the battle against COVID-19.
TL;DR: The aim of this review is to assess the effects of polyphenols on COVID-19 drug targets as well as to provide a perspective on the possibility to usepolyphenols in the development of natural approaches against this viral disease.
Journal ArticleDOI
Tea Polyphenols EGCG and Theaflavin Inhibit the Activity of SARS-CoV-2 3CL-Protease In Vitro .
TL;DR: EGCG and theaflavin showed inhibitory activity against the SARS-CoV-2 3CL-protease in a dose-dependent manner, and the half inhibitory concentration (IC50) was 7.58 μg/ml for EGCG
References
More filters
Journal ArticleDOI
Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems
TL;DR: An N⋅log(N) method for evaluating electrostatic energies and forces of large periodic systems is presented based on interpolation of the reciprocal space Ewald sums and evaluation of the resulting convolutions using fast Fourier transforms.
Journal ArticleDOI
A Novel Coronavirus from Patients with Pneumonia in China, 2019.
Na Zhu,Dingyu Zhang,Wenling Wang,Xingwang Li,Bo Yang,Jingdong Song,Xiang Zhao,Baoying Huang,Weifeng Shi,Roujian Lu,Peihua Niu,Faxian Zhan,Xuejun Ma,Dayan Wang,Wenbo Xu,Wenbo Xu,Guizhen Wu,George F. Gao,Wenjie Tan +18 more
TL;DR: Human airway epithelial cells were used to isolate a novel coronavirus, named 2019-nCoV, which formed a clade within the subgenus sarbecovirus, Orthocoronavirinae subfamily, which is the seventh member of the family of coronaviruses that infect humans.
Journal ArticleDOI
Epidemiological and clinical characteristics of 99 cases of 2019 novel coronavirus pneumonia in Wuhan, China: a descriptive study
Nanshan Chen,Min Zhou,Xuan Dong,Jie-Ming Qu,Fengyun Gong,Yang Han,Yang Qiu,Jingli Wang,Ying Liu,Yuan Wei,Jia'an Xia,Ting Yu,Xinxin Zhang,Li Zhang +13 more
TL;DR: Characteristics of patients who died were in line with the MuLBSTA score, an early warning model for predicting mortality in viral pneumonia, and further investigation is needed to explore the applicability of the Mu LBSTA scores in predicting the risk of mortality in 2019-nCoV infection.
Journal ArticleDOI
AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility
Garrett M. Morris,Ruth Huey,William Lindstrom,Michel F. Sanner,Richard K. Belew,David S. Goodsell,Arthur J. Olson +6 more
TL;DR: AutoDock4 incorporates limited flexibility in the receptor and its utility in analysis of covalently bound ligands is reported, using both a grid‐based docking method and a modification of the flexible sidechain technique.
Related Papers (5)
Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors
Zhenming Jin,Zhenming Jin,Xiaoyu Du,Yechun Xu,Yong-Qiang Deng,Meiqin Liu,Yao Zhao,Bing Zhang,Xiaofeng Li,Leike Zhang,Chao Peng,Yinkai Duan,Jing Yu,Lin Wang,Kailin Yang,Fengjiang Liu,Ren-Di Jiang,Xing-Lou Yang,Tian You,Liu X,Xiuna Yang,Fang Bai,Hong Liu,Xiang Liu,Luke W. Guddat,Wenqing Xu,Wenqing Xu,Gengfu Xiao,Cheng-Feng Qin,Zhengli Shi,Hualiang Jiang,Hualiang Jiang,Zihe Rao,Zihe Rao,Zihe Rao,Haitao Yang +35 more