Quantum chemical characterization and molecular docking analysis of Hydroxychloroquine on noble Metal-Loaded silica nano Composites: Implications for COVID-19 drug discovery
Repurposing existing drugs and assessing commercially available inhibitors against druggable viral sites might be a potent approach for expediting the drug development in the swiftly evolving COVID-19 pandemic. The toxicity of antiviral drugs can be effectively reduced by using nanostructures in tar...
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| Format: | Article |
| Language: | English |
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Elsevier
2024-01-01
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| Series: | Results in Chemistry |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211715624001656 |
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| author | G.F. Nivetha V. Vetrivelan T. Nithiyanandham Alpaslan Bayrakdar S. Muthu M. Prasath |
| author_facet | G.F. Nivetha V. Vetrivelan T. Nithiyanandham Alpaslan Bayrakdar S. Muthu M. Prasath |
| author_sort | G.F. Nivetha |
| collection | DOAJ |
| description | Repurposing existing drugs and assessing commercially available inhibitors against druggable viral sites might be a potent approach for expediting the drug development in the swiftly evolving COVID-19 pandemic. The toxicity of antiviral drugs can be effectively reduced by using nanostructures in targeted drug delivery. Here, we go over the Hydroxychloroquine (HCQ) expected to interact and adsorb with noble metal-loaded silica nano composites (Ag, Au, and Pt). The spectra of absorption of HCQ and complexes were examined with different solvent solution of protic and aprotic solvents by the Time Dependent Density Functional Theory (TD-DFT) method. Frontier Molecular Orbitals (FMOs) determined the electron transfer inside the molecule. A visual depiction of the molecule's ESP map with colour code representation was used to analyse the distribution of charge inside the molecule. The druglikeness and lipophilicity properties were considered during the drug delivery process to assess whether the molecule was suitable for use as a drug molecule. Finally, the ligand and complexes were carried out for molecular docking investigation with the selected proteins. |
| first_indexed | 2024-04-24T14:29:32Z |
| format | Article |
| id | doaj.art-f242eb3d266841ef92cbd8628eca190e |
| institution | Directory Open Access Journal |
| issn | 2211-7156 |
| language | English |
| last_indexed | 2024-04-24T14:29:32Z |
| publishDate | 2024-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Chemistry |
| spelling | doaj.art-f242eb3d266841ef92cbd8628eca190e2024-04-03T04:26:33ZengElsevierResults in Chemistry2211-71562024-01-017101469Quantum chemical characterization and molecular docking analysis of Hydroxychloroquine on noble Metal-Loaded silica nano Composites: Implications for COVID-19 drug discoveryG.F. Nivetha0V. Vetrivelan1T. Nithiyanandham2Alpaslan Bayrakdar3S. Muthu4M. Prasath5Department of physics, Periyar University Centre for Post Graduate and research studies, Dharmapuri 635 205, IndiaDepartment of Physics, Government College of Engineering, Srirangam, Tiruchirappalli 620012, Tamilnadu, IndiaHamad Medical Corporation, Doha, QatarVocational School of Higher Education for Healthcare Services, Igdir University, 76100 Igdir, TurkeyDepartment of Physics, Arignar Anna Govt. Arts College, Cheyyar 604407, Tamilnadu, IndiaDepartment of physics, Periyar University Centre for Post Graduate and research studies, Dharmapuri 635 205, India; Corresponding author.Repurposing existing drugs and assessing commercially available inhibitors against druggable viral sites might be a potent approach for expediting the drug development in the swiftly evolving COVID-19 pandemic. The toxicity of antiviral drugs can be effectively reduced by using nanostructures in targeted drug delivery. Here, we go over the Hydroxychloroquine (HCQ) expected to interact and adsorb with noble metal-loaded silica nano composites (Ag, Au, and Pt). The spectra of absorption of HCQ and complexes were examined with different solvent solution of protic and aprotic solvents by the Time Dependent Density Functional Theory (TD-DFT) method. Frontier Molecular Orbitals (FMOs) determined the electron transfer inside the molecule. A visual depiction of the molecule's ESP map with colour code representation was used to analyse the distribution of charge inside the molecule. The druglikeness and lipophilicity properties were considered during the drug delivery process to assess whether the molecule was suitable for use as a drug molecule. Finally, the ligand and complexes were carried out for molecular docking investigation with the selected proteins.http://www.sciencedirect.com/science/article/pii/S2211715624001656DFTNoble metal-loaded silica nanocompositesNCI analysisElectronic absorption spectraMolecular Docking |
| spellingShingle | G.F. Nivetha V. Vetrivelan T. Nithiyanandham Alpaslan Bayrakdar S. Muthu M. Prasath Quantum chemical characterization and molecular docking analysis of Hydroxychloroquine on noble Metal-Loaded silica nano Composites: Implications for COVID-19 drug discovery Results in Chemistry DFT Noble metal-loaded silica nanocomposites NCI analysis Electronic absorption spectra Molecular Docking |
| title | Quantum chemical characterization and molecular docking analysis of Hydroxychloroquine on noble Metal-Loaded silica nano Composites: Implications for COVID-19 drug discovery |
| title_full | Quantum chemical characterization and molecular docking analysis of Hydroxychloroquine on noble Metal-Loaded silica nano Composites: Implications for COVID-19 drug discovery |
| title_fullStr | Quantum chemical characterization and molecular docking analysis of Hydroxychloroquine on noble Metal-Loaded silica nano Composites: Implications for COVID-19 drug discovery |
| title_full_unstemmed | Quantum chemical characterization and molecular docking analysis of Hydroxychloroquine on noble Metal-Loaded silica nano Composites: Implications for COVID-19 drug discovery |
| title_short | Quantum chemical characterization and molecular docking analysis of Hydroxychloroquine on noble Metal-Loaded silica nano Composites: Implications for COVID-19 drug discovery |
| title_sort | quantum chemical characterization and molecular docking analysis of hydroxychloroquine on noble metal loaded silica nano composites implications for covid 19 drug discovery |
| topic | DFT Noble metal-loaded silica nanocomposites NCI analysis Electronic absorption spectra Molecular Docking |
| url | http://www.sciencedirect.com/science/article/pii/S2211715624001656 |
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