2021
DOI: 10.1142/s2737416521500496
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Virtual Screening-Based Identification of Potent DENV-3 RdRp Protease Inhibitors via In-House Usnic Acid Derivative Database

Abstract: Dengue virus (DENV) is the causative agent of dengue fever, dengue hemorrhagic disease and dengue shock syndrome (DSS), transmitted predominantly in tropical and subtropical regions by Aedes aegypti. It infects millions of people and causes thousands of deaths each year, but there is no antiviral drug against DENV. Usnic acid lately piqued the interest of researchers for extraordinary biological characteristics, including antiviral activity. Based on high larvicidal activities against Aedes aegypti, this study… Show more

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Cited by 20 publications
(9 citation statements)
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“…The CYP3A4 isoform, which is connected in 50% of the drug's metabolism and has an intestine and kidney, is the first and most important isoform [18]. Moreover, the isoforms CYP2C9, CYP2C19 and CYP1A2 are active in 15%, 12% and 11% of drug metabolism, respectively [19]. The cytochrome P450 mixed-function oxidase system, which includes CYP1A2, is involved in the human body's xenobiotic metabolism [20].…”
Section: Cyp Isoform Studymentioning
confidence: 99%
“…The CYP3A4 isoform, which is connected in 50% of the drug's metabolism and has an intestine and kidney, is the first and most important isoform [18]. Moreover, the isoforms CYP2C9, CYP2C19 and CYP1A2 are active in 15%, 12% and 11% of drug metabolism, respectively [19]. The cytochrome P450 mixed-function oxidase system, which includes CYP1A2, is involved in the human body's xenobiotic metabolism [20].…”
Section: Cyp Isoform Studymentioning
confidence: 99%
“…The three-dimensional (3D) structure was created from 2D under the CHARMm force field with Discovery Studio Client 16.1. The ligand was prepared by using the CHARMm force field in Discovery Studio Client 16.1 by the generation of low-energy ring conformations and all compounds were by default set to a pH range of 5.0-9.0 for suitable protonation state (Roney et al, 2021).…”
Section: Ligand Preparationmentioning
confidence: 99%
“…All the hydrogen atoms, missing amino acid residues, and the looped segments around the active sites of protein were all inserted into the protein model. In addition, all the water molecules around the macromolecule were removed (Roney et al, 2021).…”
Section: Protein Preparationmentioning
confidence: 99%
“…Molecular dynamics (MD) simulation studies are frequently used to verify the stability of leaddocked complexes and the binding posture acquired in docking experiments. MD simulations were performed using the Desmond (Schrödinger Maestro-Desmond Interoperability Tools) program for 100 nanoseconds (ns) time span (Roney et al, 2021). In this study, to assess such an effect, a number of parameters, including the RMSD, Root Mean Square Fluctuation (RMSF), and H-bond occupancy during simulation events of protein-ligand complexes, were explored rigorously.…”
Section: Molecular Dynamic Simulationmentioning
confidence: 99%