scholarly journals In silico screening of potent inhibitors against COVID-19 key targets from a library of FDA-approved drugs

2021 ◽  
Author(s):  
Mohammad A. Elmorsy ◽  
Ahmed M. El-Baz ◽  
Nashwa H. Mohamed ◽  
Rafa Almeer ◽  
Mohamed M. Abdel-Daim ◽  
...  
Keyword(s):  
In Silico ◽  
In Silico Screening ◽  
Approved Drugs ◽  
Fda Approved Drugs

scholarly journals In silico screening of FDA approved drugs reveals ergotamine and dihydroergotamine as potential coronavirus main protease enzyme inhibitors

2020 ◽  
Vol 27 (10) ◽  
pp. 2674-2682
Author(s):  
Arun Bahadur Gurung ◽  
Mohammad Ajmal Ali ◽  
Joongku Lee ◽  
Mohammad Abul Farah ◽  
Khalid Mashay Al-Anazi
Keyword(s):  
In Silico ◽  
Enzyme Inhibitors ◽  
In Silico Screening ◽  
Protease Enzyme ◽  
Main Protease ◽  
Approved Drugs ◽  
Fda Approved Drugs

In silico screening of FDA approved drugs predicts the therapeutic potentials of Antibiotic drugs against the papain like protease of SARS-CoV-2

2021 ◽  
pp. 4035-4039
Author(s):  
Vipul Kumar ◽  
Sudhakar Kancharla ◽  
Manoj Kumar Jena
Keyword(s):  
In Silico ◽  
Computational Study ◽  
Docking Study ◽  
Wild Type ◽  
In Silico Screening ◽  
Antibiotic Drugs ◽  
Experimental Validations ◽  
Novel Coronavirus ◽  
Approved Drugs ◽  
Fda Approved Drugs

Since the outbreak of severe acute respiratory syndrome corona Virus -2 (SARS-CoV-2) has happened in December 2019 in Wuhan, China, the cases of novel coronavirus disease (COVID-19) is rapidly increasing worldwide. In the absence of specific drugs against COVID-19, the fast and reliable choice would be repurposing of existing drugs. Here, we have chosen one of the crucial enzymes of the SARS-CoV-2, Papain like protease (PLpro) and its mutant C111S for the structure-based in-silico screening of the FDA approved drugs. Firstly, the alignment of the wild type and mutant PLpro was done, and no significant change in the global structure was observed. Then based on the docking study, we have reported the best 3 compounds against a mutant and wild type PLpro. These lead compounds include amikacin and mafenide, which are well-known antibiotics. The binding affinity, as well as number of polar and non-polar interactions, indicates their potential against the PLpro. This computational study strongly suggests the experimental validations of the predicted compounds for a confident claim.

scholarly journals FDA-Approved Drugs Efavirenz, Tipranavir, and Dasabuvir Inhibit Replication of Multiple Flaviviruses in Vero Cells

2020 ◽  
Vol 8 (4) ◽  
pp. 599
Author(s):  
Michal Stefanik ◽  
James J. Valdes ◽  
Fortunatus C. Ezebuo ◽  
Jan Haviernik ◽  
Ikemefuna C. Uzochukwu ◽  
...  
Keyword(s):  
Human Health ◽  
Zika Virus ◽  
In Silico ◽  
Vero Cells ◽  
In Silico Screening ◽  
Tick Borne Encephalitis ◽  
Vector Borne ◽  
Tick Borne Encephalitis Virus ◽  
Approved Drugs ◽  
Fda Approved Drugs

Vector-borne flaviviruses (VBFs) affect human health worldwide, but no approved drugs are available specifically to treat VBF-associated infections. Here, we performed in silico screening of a library of U.S. Food and Drug Administration-approved antiviral drugs for their interaction with Zika virus proteins. Twelve hit drugs were identified by the docking experiments and tested in cell-based antiviral assay systems. Efavirenz, tipranavir, and dasabuvir at micromolar concentrations were identified to inhibit all VBFs tested; i.e., two representatives of mosquito-borne flaviviruses (Zika and West Nile viruses) and one representative of flaviviruses transmitted by ticks (tick-borne encephalitis virus). The results warrant further research into these drugs, either individually or in combination, as possible pan-flavivirus inhibitors.

scholarly journals REPURPOSING FDA-APPROVED DRUGS AGAINST MULTIPLE PROTEINS OF SARS-CoV-2: AN in silico STUDY

2021 ◽  
pp. e00845
Author(s):  
Alfred Olaoluwa Akinlalu ◽  
Annapoorna Chamundi ◽  
Donald Terseer Yakumbur ◽  
Funmilayo I. Deborah Afolayan ◽  
Ijeoma Akunna Duru ◽  
...  
Keyword(s):  
In Silico ◽  
In Silico Study ◽  
Approved Drugs ◽  
Fda Approved Drugs

In Silico Modeling of FDA-Approved Drugs for Discovery of Therapies Against Neglected Diseases: A Drug Repurposing Approach

2019 ◽  
pp. 625-648 ◽  
Author(s):  
Carolina L. Belllera ◽  
María L. Sbaraglini ◽  
Lucas N. Alberca ◽  
Juan I. Alice ◽  
Alan Talevi
Keyword(s):  
In Silico ◽  
Drug Repurposing ◽  
Neglected Diseases ◽  
In Silico Modeling ◽  
Approved Drugs ◽  
Fda Approved Drugs

In Silico Modeling of FDA-Approved Drugs for Discovery of Anticandida Agents: A Drug-Repurposing Approach

2019 ◽  
pp. 463-526 ◽  
Author(s):  
Sohini Chakraborti ◽  
Gayatri Ramakrishnan ◽  
Narayanaswamy Srinivasan
Keyword(s):  
In Silico ◽  
Drug Repurposing ◽  
In Silico Modeling ◽  
Approved Drugs ◽  
Fda Approved Drugs
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