Somenath Dutta, Shilpa Sri Pushan, Rohan Ghosh, Maria Jose, Manisha Pritam
{"title":"针对SARS-CoV-2野生型和组粒型变体潜在药物开发的抗病毒植物化学物质的芯片研究","authors":"Somenath Dutta, Shilpa Sri Pushan, Rohan Ghosh, Maria Jose, Manisha Pritam","doi":"10.2174/0113892010251819241120050831","DOIUrl":null,"url":null,"abstract":"<p><strong>Aims: </strong>To identify potential phytochemical-based drugs for both wild-type and Omicron variants of SARS-CoV-2 using virtual screening and molecular dynamic simulation.</p><p><strong>Background: </strong>Coronavirus disease 2019 (COVID-19) is an infectious viral disease caused by SARS-CoV-2. Since 2019, multiple variants have been reported from all over the world and the emergence of new variants of SARS-CoV-2 is a major concern.</p><p><strong>Objective: </strong>To identify potential phytochemicals that can be used as drugs against different variants of SARS-CoV-2.</p><p><strong>Methods: </strong>In our present study, we have selected 594 phytochemicals and performed virtual screening to identify potential drug candidates. The screening commenced with molecular docking techniques with both ACE2 (Human) and Spike protein (wild-type and Omicron variant), followed by prediction of pharmacokinetics parameters and toxicity. The Schrodinger tools, Swiss ADME, and ProTox-II accomplish the analysis. Further, molecular dynamics simulation, binding free energy calculation and meta-dynamics study was performed for best protein-ligand complexes of both proteins using GROMACS and gmx_MMPBSA to validate the stability of the docked complexes.</p><p><strong>Results: </strong>we have identified 6 and 4 drugs as spike protein inhibitors for wild-type and Omicron variants, respectively. 6 drugs were identified as ACE2 receptor inhibitors. We have identified silymarin as a common drug inhibitor for both pathogen (Wild-type, and Omicrons spikes) as well as host (human ACE2) protein that reflects its ability to inhibit the host-pathogen interaction and prevent infection.</p><p><strong>Conclusion: </strong>We have found some potential Phytochemicals that can be used against different variants of SARS-CoV-2 such as silymarin.</p>","PeriodicalId":10881,"journal":{"name":"Current pharmaceutical biotechnology","volume":" ","pages":""},"PeriodicalIF":2.2000,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"In silico Study of Antiviral Phytochemicals for the Potential Drug Development Against Wild-type and Omicron Variants of SARS-CoV-2.\",\"authors\":\"Somenath Dutta, Shilpa Sri Pushan, Rohan Ghosh, Maria Jose, Manisha Pritam\",\"doi\":\"10.2174/0113892010251819241120050831\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><strong>Aims: </strong>To identify potential phytochemical-based drugs for both wild-type and Omicron variants of SARS-CoV-2 using virtual screening and molecular dynamic simulation.</p><p><strong>Background: </strong>Coronavirus disease 2019 (COVID-19) is an infectious viral disease caused by SARS-CoV-2. Since 2019, multiple variants have been reported from all over the world and the emergence of new variants of SARS-CoV-2 is a major concern.</p><p><strong>Objective: </strong>To identify potential phytochemicals that can be used as drugs against different variants of SARS-CoV-2.</p><p><strong>Methods: </strong>In our present study, we have selected 594 phytochemicals and performed virtual screening to identify potential drug candidates. The screening commenced with molecular docking techniques with both ACE2 (Human) and Spike protein (wild-type and Omicron variant), followed by prediction of pharmacokinetics parameters and toxicity. The Schrodinger tools, Swiss ADME, and ProTox-II accomplish the analysis. Further, molecular dynamics simulation, binding free energy calculation and meta-dynamics study was performed for best protein-ligand complexes of both proteins using GROMACS and gmx_MMPBSA to validate the stability of the docked complexes.</p><p><strong>Results: </strong>we have identified 6 and 4 drugs as spike protein inhibitors for wild-type and Omicron variants, respectively. 6 drugs were identified as ACE2 receptor inhibitors. 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In silico Study of Antiviral Phytochemicals for the Potential Drug Development Against Wild-type and Omicron Variants of SARS-CoV-2.
Aims: To identify potential phytochemical-based drugs for both wild-type and Omicron variants of SARS-CoV-2 using virtual screening and molecular dynamic simulation.
Background: Coronavirus disease 2019 (COVID-19) is an infectious viral disease caused by SARS-CoV-2. Since 2019, multiple variants have been reported from all over the world and the emergence of new variants of SARS-CoV-2 is a major concern.
Objective: To identify potential phytochemicals that can be used as drugs against different variants of SARS-CoV-2.
Methods: In our present study, we have selected 594 phytochemicals and performed virtual screening to identify potential drug candidates. The screening commenced with molecular docking techniques with both ACE2 (Human) and Spike protein (wild-type and Omicron variant), followed by prediction of pharmacokinetics parameters and toxicity. The Schrodinger tools, Swiss ADME, and ProTox-II accomplish the analysis. Further, molecular dynamics simulation, binding free energy calculation and meta-dynamics study was performed for best protein-ligand complexes of both proteins using GROMACS and gmx_MMPBSA to validate the stability of the docked complexes.
Results: we have identified 6 and 4 drugs as spike protein inhibitors for wild-type and Omicron variants, respectively. 6 drugs were identified as ACE2 receptor inhibitors. We have identified silymarin as a common drug inhibitor for both pathogen (Wild-type, and Omicrons spikes) as well as host (human ACE2) protein that reflects its ability to inhibit the host-pathogen interaction and prevent infection.
Conclusion: We have found some potential Phytochemicals that can be used against different variants of SARS-CoV-2 such as silymarin.
期刊介绍：
Current Pharmaceutical Biotechnology aims to cover all the latest and outstanding developments in Pharmaceutical Biotechnology. Each issue of the journal includes timely in-depth reviews, original research articles and letters written by leaders in the field, covering a range of current topics in scientific areas of Pharmaceutical Biotechnology. Invited and unsolicited review articles are welcome. The journal encourages contributions describing research at the interface of drug discovery and pharmacological applications, involving in vitro investigations and pre-clinical or clinical studies. Scientific areas within the scope of the journal include pharmaceutical chemistry, biochemistry and genetics, molecular and cellular biology, and polymer and materials sciences as they relate to pharmaceutical science and biotechnology. In addition, the journal also considers comprehensive studies and research advances pertaining food chemistry with pharmaceutical implication. Areas of interest include:
DNA/protein engineering and processing
Synthetic biotechnology
Omics (genomics, proteomics, metabolomics and systems biology)
Therapeutic biotechnology (gene therapy, peptide inhibitors, enzymes)
Drug delivery and targeting
Nanobiotechnology
Molecular pharmaceutics and molecular pharmacology
Analytical biotechnology (biosensing, advanced technology for detection of bioanalytes)
Pharmacokinetics and pharmacodynamics
Applied Microbiology
Bioinformatics (computational biopharmaceutics and modeling)
Environmental biotechnology
Regenerative medicine (stem cells, tissue engineering and biomaterials)
Translational immunology (cell therapies, antibody engineering, xenotransplantation)
Industrial bioprocesses for drug production and development
Biosafety
Biotech ethics
Special Issues devoted to crucial topics, providing the latest comprehensive information on cutting-edge areas of research and technological advances, are welcome.
Current Pharmaceutical Biotechnology is an essential journal for academic, clinical, government and pharmaceutical scientists who wish to be kept informed and up-to-date with the latest and most important developments.
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