Article ; Online: Pharmacophore modelling of vanillin derivatives, favipiravir, chloroquine, hydroxychloroquine, monolaurin and tetrodotoxin as M
2020 Volume 13, Issue 1, Page(s) 527
Abstract: Objectives: The aim of this study was to use Ligand-based pharmacophore modelling approach for four established antiviral drugs, namely remdesivir, lopinavir, ritonavir and hydroxychloroquine for COVID-19 inhibitors as training sets. In this study ... ...
Abstract | Objectives: The aim of this study was to use Ligand-based pharmacophore modelling approach for four established antiviral drugs, namely remdesivir, lopinavir, ritonavir and hydroxychloroquine for COVID-19 inhibitors as training sets. In this study Twenty vanillin derivatives together with monolaurin and tetrodotoxin were used as test sets to evaluate as potential SARS-CoV-2 inhibitors. The Structure-based pharmacophore modelling approach was also performed using 5RE6, 5REX and 5RFZ in order to analyse the binding site and ligand-protein complex interactions. Results: The pharmacophore modelling mode of 5RE6 displayed two Hydrogen Bond Acceptors (HBA) and one Hydrophobic (HY) interaction. Besides, the pharmacophore model of 5REX showed two HBA and two HY interactions. Finally, the pharmacophore model of 5RFZ showed three HBA and one HY interaction. Based on ligand-based approach, 20 Schiff-based vanillin derivatives, showed strong M |
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MeSH term(s) | Amides/chemistry ; Amides/pharmacology ; Antiviral Agents/chemistry ; Antiviral Agents/pharmacology ; Benzaldehydes/chemistry ; Betacoronavirus/drug effects ; Chloroquine/chemistry ; Chloroquine/pharmacology ; Computer Simulation ; Coronavirus 3C Proteases ; Cysteine Endopeptidases ; Cysteine Proteinase Inhibitors/chemistry ; Cysteine Proteinase Inhibitors/pharmacology ; Humans ; Hydroxychloroquine/chemistry ; Hydroxychloroquine/pharmacology ; Laurates/chemistry ; Laurates/pharmacology ; Microbial Sensitivity Tests ; Models, Molecular ; Monoglycerides/chemistry ; Monoglycerides/pharmacology ; Pyrazines/chemistry ; Pyrazines/pharmacology ; SARS-CoV-2 ; Structure-Activity Relationship ; Tetrodotoxin/chemistry ; Tetrodotoxin/pharmacology ; Viral Nonstructural Proteins/antagonists & inhibitors |
Chemical Substances | Amides ; Antiviral Agents ; Benzaldehydes ; Cysteine Proteinase Inhibitors ; Laurates ; Monoglycerides ; Pyrazines ; Viral Nonstructural Proteins ; monolaurin (27215-38-9) ; Tetrodotoxin (4368-28-9) ; Hydroxychloroquine (4QWG6N8QKH) ; Chloroquine (886U3H6UFF) ; vanillin (CHI530446X) ; Cysteine Endopeptidases (EC 3.4.22.-) ; Coronavirus 3C Proteases (EC 3.4.22.28) ; favipiravir (EW5GL2X7E0) |
Keywords | covid19 |
Language | English |
Publishing date | 2020-11-11 |
Publishing country | England |
Document type | Journal Article |
ZDB-ID | 2413336-X |
ISSN | 1756-0500 ; 1756-0500 |
ISSN (online) | 1756-0500 |
ISSN | 1756-0500 |
DOI | 10.1186/s13104-020-05379-6 |
Database | MEDical Literature Analysis and Retrieval System OnLINE |
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