scholarly journals Toward Understanding the Cold, Hot, and Neutral Nature of Chinese Medicines Using in Silico Mode-of-Action Analysis

2017 ◽  
Vol 57 (3) ◽  
pp. 468-483 ◽  
Author(s):  
Xianjun Fu ◽  
Lewis H. Mervin ◽  
Xuebo Li ◽  
Huayun Yu ◽  
Jiaoyang Li ◽  
...  
Keyword(s):  
Mode Of Action ◽  
In Silico ◽  
Chinese Medicines ◽  
Action Analysis

Natural modulators of nonalcoholic fatty liver disease: Mode of action analysis and in silico ADME-Tox prediction

2017 ◽  
Vol 337 ◽  
pp. 45-66 ◽  
Author(s):  
Merilin Al Sharif ◽  
Petko Alov ◽  
Vessela Vitcheva ◽  
Antonia Diukendjieva ◽  
Mattia Mori ◽  
...  
Keyword(s):  
Liver Disease ◽  
Fatty Liver ◽  
Nonalcoholic Fatty Liver Disease ◽  
Mode Of Action ◽  
In Silico ◽  
Fatty Liver Disease ◽  
Nonalcoholic Fatty Liver ◽  
Action Analysis

Nano-MoO3-mediated synthesis of bioactive thiazolidin-4-ones acting as anti-bacterial agents and their mode-of-action analysis using in silico target prediction, docking and similarity searching

2016 ◽  
Vol 40 (3) ◽  
pp. 2189-2199 ◽  
Author(s):  
Keerthy Hosadurga Kumar ◽  
Shardul Paricharak ◽  
Chakrabhavi Dhananjaya Mohan ◽  
Hanumantharayappa Bharathkumar ◽  
G. P. Nagabhushana ◽  
...  
Keyword(s):  
Bacterial Growth ◽  
Mode Of Action ◽  
In Silico ◽  
Target Prediction ◽  
Salmonella Typhi ◽  
Motor Domain ◽  
Similarity Searching ◽  
Action Analysis ◽  
Dna Translocase

Thiazolidin-4-ones inhibit bacterial growth by potentially targeting the FtsK motor domain of DNA translocase ofSalmonella typhi.

scholarly journals Synthesis, biological evaluation and in silico and in vitro mode-of-action analysis of novel dihydropyrimidones targeting PPAR-γ

RSC Advances ◽  
2014 ◽  
Vol 4 (85) ◽  
pp. 45143-45146 ◽  
Author(s):  
Hanumantharayappa Bharathkumar ◽  
Shardul Paricharak ◽  
K. R. Dinesh ◽  
Kodappully Sivaraman Siveen ◽  
Julian E. Fuchs ◽  
...  
Keyword(s):  
Mode Of Action ◽  
In Silico ◽  
Biological Evaluation ◽  
Ppar Γ ◽  
Action Analysis ◽  
Synthesis And Biological Evaluation ◽  
Related Mortality

The synthesis and biological evaluation of novel dihydropyrimidones against HCC is described, which affects 600,000 people annually and ranks third in cancer-related mortality worldwide.

Computer-aided (in silico) approaches in the mode-of-action analysis and safety assessment of Ostarine and 4-methylamphetamine

2013 ◽  
Vol 28 (4) ◽  
pp. 365-378 ◽  
Author(s):  
Fazlin Mohd Fauzi ◽  
Alexios Koutsoukas ◽  
Andrew Cunningham ◽  
Ana Gallegos ◽  
Roumen Sedefov ◽  
...  
Keyword(s):  
Mode Of Action ◽  
In Silico ◽  
Safety Assessment ◽  
Computer Aided ◽  
Action Analysis

scholarly journals In Silico Molecular Docking and Interaction Analysis of Traditional Chinese Medicines Against SARS-CoV-2 Receptor

2021 ◽  
Vol 16 (5) ◽  
pp. 1934578X2110150
Author(s):  
Gang Li ◽  
Wei Zhou ◽  
Xiurong Zhao ◽  
Ying Xie
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Interaction Analysis ◽  
Herbal Remedies ◽  
Receptor Protein ◽  
Stable Complex ◽  
Traditional Chinese Medicines ◽  
Ligand Interaction ◽  
Chinese Medicines ◽  
In Silico Molecular Docking

The novel coronavirus, 2019-nCoV, has led to a major pandemic in 2020 and is responsible for more than 2.9 million officially recorded deaths worldwide. As well as synthetic anti-viral drugs, there is also a need to explore natural herbal remedies. The Traditional Chinese Medicines (TCMs) system has been used for thousands of years for the prevention, diagnosis, and treatment of several chronic diseases. In this paper, we performed an in silico molecular docking and interaction analysis of TCMs against SARS-CoV-2 receptor RNA-dependent RNA polymerase (RdRp). We obtained the 5 most effective plant compounds which had a better binding affinity towards the target receptor protein. These compounds areforsythoside A, rutin, ginkgolide C, icariside II, and nolinospiroside E. The top-ranked compound, based on docking score, was nolinospiroside, a glycoside found in Ophiopogon japonicas that has antioxidant properties. Protein-ligand interaction analysis discerned that nolinospiroside formed a strong bond between ARG 349 of the protein receptor and the carboxylate group of the ligand, forming a stable complex. Hence, nolinospiroside could be deployed as a lead compound against SARS-CoV-2 infection that can be further investigated for its potential benefits in curbing the viral infection.

Comparative mode-of-action analysis following manual and automated phenotype detection in Xenopus laevis

MedChemComm ◽  
2014 ◽  
Vol 5 (3) ◽  
pp. 386-396 ◽  
Author(s):  
Georgios Drakakis ◽  
Adam E. Hendry ◽  
Kimberley Hanson ◽  
Suzanne C. Brewerton ◽  
Michael J. Bodkin ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Xenopus Laevis ◽  
Mechanism Of Action ◽  
Mode Of Action ◽  
Action Analysis

Given the increasing utilization of phenotypic screens in drug discovery also the subsequent mechanism-of-action analysis gains increased attention.

Synthesis of bioactive quinoline acting as anticancer agents and their mode of action using in-silico analysis towards Aurora kinase A inhibitors

2021 ◽  
pp. 100768
Author(s):  
Kereyagalahally H Narasimhamurthy ◽  
Dileep Kumar M. Guruswamy ◽  
Chandra ◽  
Nichhapurada Kallesha ◽  
Basappa ◽  
...  
Keyword(s):  
Anticancer Agents ◽  
Mode Of Action ◽  
In Silico ◽  
In Silico Analysis ◽  
Aurora Kinase ◽  
Aurora Kinase A ◽  
Silico Analysis ◽  
Kinase A

Multivariate mode-of-action analysis of acute toxicity of phenols

1997 ◽  
Vol 38 (4) ◽  
pp. 277-296 ◽  
Author(s):  
Gerrit Schüürmann ◽  
Helmut Segner ◽  
Klaus Jung
Keyword(s):  
Acute Toxicity ◽  
Mode Of Action ◽  
Action Analysis ◽  
Multivariate Mode
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