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J Chem Inf Model ; 60(12): 5735-5745, 2020 12 28.
Article in English | MEDLINE | ID: covidwho-1065777

ABSTRACT

The emergence of the new coronavirus (nCoV-19) has impacted human health on a global scale, while the interaction between the virus and the host is the foundation of the disease. The viral genome codes a cluster of proteins, each with a unique function in the event of host invasion or viral development. Under the current adverse situation, we employ virtual screening tools in searching for drugs and natural products which have been already deposited in DrugBank in an attempt to accelerate the drug discovery process. This study provides an initial evaluation of current drug candidates from various reports using our systemic in silico drug screening based on structures of viral proteins and human ACE2 receptor. Additionally, we have built an interactive online platform (https://shennongproject.ai/) for browsing these results with the visual display of a small molecule docked on its potential target protein, without installing any specialized structural software. With continuous maintenance and incorporation of data from laboratory work, it may serve not only as the assessment tool for the new drug discovery but also an educational web site for the public.


Subject(s)
Antiviral Agents/chemistry , COVID-19/drug therapy , Drug Evaluation, Preclinical/methods , SARS-CoV-2/drug effects , Angiotensin-Converting Enzyme 2/metabolism , Antiviral Agents/pharmacology , Computer Simulation , Databases, Pharmaceutical , Drug Design , Humans , Molecular Docking Simulation , Protein Conformation , Small Molecule Libraries/chemistry , Small Molecule Libraries/pharmacology , Software , Viral Proteins/metabolism
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