scholarly journals SARS-CoV protease inhibitors design using virtual screening method from natural products libraries

2005 ◽  
Vol 26 (5) ◽  
pp. 484-490 ◽  
Author(s):  
Bing Liu ◽  
Jiaju Zhou
Keyword(s):  
Natural Products ◽  
Virtual Screening ◽  
Protease Inhibitors ◽  
Screening Method

Identification of new p300 histone acetyltransferase inhibitors from natural products by a customized virtual screening method

RSC Advances ◽  
2016 ◽  
Vol 6 (66) ◽  
pp. 61137-61140 ◽  
Author(s):  
Guo-Bo Li ◽  
Lu-Yi Huang ◽  
Hui Li ◽  
Sen Ji ◽  
Lin-Li Li ◽  
...  
Keyword(s):  
Natural Products ◽  
Virtual Screening ◽  
Histone Acetyltransferase ◽  
Screening Method ◽  
Natural Compounds

The natural compounds NP-2, NP-3, NP-9, and NP-15 were found to be potent p300 HAT inhibitors by a customized structure-based virtual screening method.

Virtual Screening for Novel Staphylococcus Aureus NorA Efflux Pump Inhibitors From Natural Products

2015 ◽  
Vol 11 (2) ◽  
pp. 135-155 ◽  
Author(s):  
Khac-Minh Thai ◽  
Trieu-Du Ngo ◽  
Thien-Vy Phan ◽  
Thanh-Dao Tran ◽  
Ngoc-Vinh Nguyen ◽  
...  
Keyword(s):  
Staphylococcus Aureus ◽  
Natural Products ◽  
Virtual Screening ◽  
Efflux Pump ◽  
Efflux Pump Inhibitors

Lead Molecule Prediction and Characterization for Designing MERS-CoV 3C-like Protease Inhibitors: An In silico Approach

2018 ◽  
Vol 15 (1) ◽  
pp. 82-88 ◽  
Author(s):  
Md. Mostafijur Rahman ◽  
Md. Bayejid Hosen ◽  
M. Zakir Hossain Howlader ◽  
Yearul Kabir
Keyword(s):  
Binding Energy ◽  
Middle East ◽  
Virtual Screening ◽  
In Silico ◽  
Screening Method ◽  
Middle East Respiratory Syndrome ◽  
Cytochrome P450 Enzymes ◽  
Drug Molecules ◽  
Essential Enzyme ◽  
Reduced Toxicity

Background: 3C-like protease also called the main protease is an essential enzyme for the completion of the life cycle of Middle East Respiratory Syndrome Coronavirus. In our study we predicted compounds which are capable of inhibiting 3C-like protease, and thus inhibit the lifecycle of Middle East Respiratory Syndrome Coronavirus using in silico methods. </P><P> Methods: Lead like compounds and drug molecules which are capable of inhibiting 3C-like protease was identified by structure-based virtual screening and ligand-based virtual screening method. Further, the compounds were validated through absorption, distribution, metabolism and excretion filtering. Results: Based on binding energy, ADME properties, and toxicology analysis, we finally selected 3 compounds from structure-based virtual screening (ZINC ID: 75121653, 41131653, and 67266079) having binding energy -7.12, -7.1 and -7.08 Kcal/mol, respectively and 5 compounds from ligandbased virtual screening (ZINC ID: 05576502, 47654332, 04829153, 86434515 and 25626324) having binding energy -49.8, -54.9, -65.6, -61.1 and -66.7 Kcal/mol respectively. All these compounds have good ADME profile and reduced toxicity. Among eight compounds, one is soluble in water and remaining 7 compounds are highly soluble in water. All compounds have bioavailability 0.55 on the scale of 0 to 1. Among the 5 compounds from structure-based virtual screening, 2 compounds showed leadlikeness. All the compounds showed no inhibition of cytochrome P450 enzymes, no blood-brain barrier permeability and no toxic structure in medicinal chemistry profile. All the compounds are not a substrate of P-glycoprotein. Our predicted compounds may be capable of inhibiting 3C-like protease but need some further validation in wet lab.

scholarly journals Role of Iron Chelation and Protease Inhibition of Natural Products on COVID-19 Infection

2021 ◽  
Vol 10 (11) ◽  
pp. 2306
Author(s):  
Giuseppe Carota ◽  
Simone Ronsisvalle ◽  
Federica Panarello ◽  
Daniele Tibullo ◽  
Anna Nicolosi ◽  
...  
Keyword(s):  
Natural Products ◽  
Protease Inhibitors ◽  
Respiratory Diseases ◽  
Iron Chelation ◽  
Docking Studies ◽  
Virus Infectivity ◽  
Protease Inhibition ◽  
Specific Protocol ◽  
International Attention

Although the epidemic caused by SARS-CoV-2 callings for international attention to develop new effective therapeutics, no specific protocol is yet available, leaving patients to rely on general and supportive therapies. A range of respiratory diseases, including pulmonary fibrosis, have been associated with higher iron levels that may promote the course of viral infection. Recent studies have demonstrated that some natural components could act as the first barrier against viral injury by affecting iron metabolism. Moreover, a few recent studies have proposed the combination of protease inhibitors for therapeutic use against SARS-CoV-2 infection, highlighting the role of viral protease in virus infectivity. In this regard, this review focuses on the analysis, through literature and docking studies, of a number of natural products able to counteract SARS-CoV-2 infection, acting both as iron chelators and protease inhibitors.

Virtual Screening-based Identification of Potent DENV-3 RdRp Protease Inhibitors via in-house Usnic Acid Derivatives Database

2021 ◽  
Author(s):  
Miah Roney ◽  
AKM Moyeenul Huq ◽  
Kamal Rullah ◽  
Hazrulrizawati Abd Hamid ◽  
Syahrul Imran ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Protease Inhibitors ◽  
Usnic Acid

Rational design of inhibitors against LpxA protein of Acinetobacter baumannii using a virtual screening method

2021 ◽  
pp. 100319
Author(s):  
Sepideh Fereshteh ◽  
Hourieh Kalhor ◽  
Amin Sepehr ◽  
Hamzeh Rahimi ◽  
Mahdi Zafari ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Acinetobacter Baumannii ◽  
Rational Design ◽  
Screening Method
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