Development of a new drug candidate for the inhibition of Lassa virus glycoprotein and nucleoprotein by modification of evodiamine as promising therapeutic agents
The Lassa virus (LASV), an RNA virus prevalent in West and Central Africa, causes severe hemorrhagic fever with a high fatality rate. However, no FDA-approved treatments or vaccines exist. Two crucial proteins, LASV glycoprotein and nucleoprotein, play vital roles in pathogenesis and are potential t...
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| Format: | Article |
| Language: | English |
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Frontiers Media S.A.
2023-07-01
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| Series: | Frontiers in Microbiology |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fmicb.2023.1206872/full |
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| author | Shopnil Akash Javiera Baeza Javiera Baeza Sajjat Mahmood Nobendu Mukerjee Nobendu Mukerjee Vetriselvan Subramaniyan Vetriselvan Subramaniyan Md. Rezaul Islam Gaurav Gupta Gaurav Gupta Vinibha Rajakumari Suresh V. Chinni Suresh V. Chinni Gobinath Ramachawolran Fayez M. Saleh Ghadeer M. Albadrani Amany A. Sayed Mohamed M. Abdel-Daim Mohamed M. Abdel-Daim |
| author_facet | Shopnil Akash Javiera Baeza Javiera Baeza Sajjat Mahmood Nobendu Mukerjee Nobendu Mukerjee Vetriselvan Subramaniyan Vetriselvan Subramaniyan Md. Rezaul Islam Gaurav Gupta Gaurav Gupta Vinibha Rajakumari Suresh V. Chinni Suresh V. Chinni Gobinath Ramachawolran Fayez M. Saleh Ghadeer M. Albadrani Amany A. Sayed Mohamed M. Abdel-Daim Mohamed M. Abdel-Daim |
| author_sort | Shopnil Akash |
| collection | DOAJ |
| description | The Lassa virus (LASV), an RNA virus prevalent in West and Central Africa, causes severe hemorrhagic fever with a high fatality rate. However, no FDA-approved treatments or vaccines exist. Two crucial proteins, LASV glycoprotein and nucleoprotein, play vital roles in pathogenesis and are potential therapeutic targets. As effective treatments for many emerging infections remain elusive, cutting-edge drug development approaches are essential, such as identifying molecular targets, screening lead molecules, and repurposing existing drugs. Bioinformatics and computational biology expedite drug discovery pipelines, using data science to identify targets, predict structures, and model interactions. These techniques also facilitate screening leads with optimal drug-like properties, reducing time, cost, and complexities associated with traditional drug development. Researchers have employed advanced computational drug design methods such as molecular docking, pharmacokinetics, drug-likeness, and molecular dynamics simulation to investigate evodiamine derivatives as potential LASV inhibitors. The results revealed remarkable binding affinities, with many outperforming standard compounds. Additionally, molecular active simulation data suggest stability when bound to target receptors. These promising findings indicate that evodiamine derivatives may offer superior pharmacokinetics and drug-likeness properties, serving as a valuable resource for professionals developing synthetic drugs to combat the Lassa virus. |
| first_indexed | 2024-03-13T00:26:34Z |
| format | Article |
| id | doaj.art-e28325beb35c495495ff340dcdb032ae |
| institution | Directory Open Access Journal |
| issn | 1664-302X |
| language | English |
| last_indexed | 2024-03-13T00:26:34Z |
| publishDate | 2023-07-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Microbiology |
| spelling | doaj.art-e28325beb35c495495ff340dcdb032ae2023-07-11T06:26:33ZengFrontiers Media S.A.Frontiers in Microbiology1664-302X2023-07-011410.3389/fmicb.2023.12068721206872Development of a new drug candidate for the inhibition of Lassa virus glycoprotein and nucleoprotein by modification of evodiamine as promising therapeutic agentsShopnil Akash0Javiera Baeza1Javiera Baeza2Sajjat Mahmood3Nobendu Mukerjee4Nobendu Mukerjee5Vetriselvan Subramaniyan6Vetriselvan Subramaniyan7Md. Rezaul Islam8Gaurav Gupta9Gaurav Gupta10Vinibha Rajakumari11Suresh V. Chinni12Suresh V. Chinni13Gobinath Ramachawolran14Fayez M. Saleh15Ghadeer M. Albadrani16Amany A. Sayed17Mohamed M. Abdel-Daim18Mohamed M. Abdel-Daim19Department of Pharmacy, Faculty of Allied Health Sciences, Daffodil International, University, Dhaka, BangladeshCenter for Bioinformatics and Molecular Simulation, Universidad de Talca, Talca, ChileMillennium Nucleus of Ion Channels-Associated Diseases (MiNICAD), Universidad de Chile, Santiago, ChileDepartment of Microbiology, Jagannath University, Dhaka, BangladeshDepartment of Microbiology, West Bengal State University, West Bengal, Kolkata, IndiaDepartment of Health Sciences, Novel Global Community Educational Foundation, Hebersham, NSW, AustraliaPharmacology Unit, Jeffrey Cheah School of Medicine and Health Sciences, MONASH University, Jalan Lagoon Selatan, Bandar Sunway, Selangor, MalaysiaCenter for Transdisciplinary Research, Department of Pharmacology, Saveetha Institute of Medical and Technical Sciences, Saveetha Dental College and Hospital, Saveetha University, Chennai, Tamil Nadu, IndiaDepartment of Pharmacy, Faculty of Allied Health Sciences, Daffodil International, University, Dhaka, BangladeshSchool of Pharmacy, Suresh Gyan Vihar University, Jagatpura, Jaipur, India0Uttaranchal Institute of Pharmaceutical Sciences, Uttaranchal University, Dehradun, India1Faculty of Foundation, MAHSA University, Selangor, Malaysia2Department of Biochemistry, Faculty of Medicine, Bioscience, and Nursing, MAHSA University, Selangor, Malaysia3Department of Periodontics, Saveetha Dental College and Hospitals, Saveetha Institute of Medical and Technical Sciences, Saveetha University, Chennai, India4Department of Foundation, RCSI & UCD Malaysia Campus, Pulau Pinang, Malaysia5Department of Medical Microbiology, Faculty of Medicine, University of Tabuk, Tabuk, Saudi Arabia6Department of Biology, College of Science, Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia7Department of Zoology, Faculty of Science, Cairo University, Giza, Egypt8Department of Pharmaceutical Sciences, Pharmacy Program, Batterjee Medical College, Jeddah, Saudi Arabia9Department of Pharmacology, Faculty of Veterinary Medicine, Suez Canal University, Ismailia, EgyptThe Lassa virus (LASV), an RNA virus prevalent in West and Central Africa, causes severe hemorrhagic fever with a high fatality rate. However, no FDA-approved treatments or vaccines exist. Two crucial proteins, LASV glycoprotein and nucleoprotein, play vital roles in pathogenesis and are potential therapeutic targets. As effective treatments for many emerging infections remain elusive, cutting-edge drug development approaches are essential, such as identifying molecular targets, screening lead molecules, and repurposing existing drugs. Bioinformatics and computational biology expedite drug discovery pipelines, using data science to identify targets, predict structures, and model interactions. These techniques also facilitate screening leads with optimal drug-like properties, reducing time, cost, and complexities associated with traditional drug development. Researchers have employed advanced computational drug design methods such as molecular docking, pharmacokinetics, drug-likeness, and molecular dynamics simulation to investigate evodiamine derivatives as potential LASV inhibitors. The results revealed remarkable binding affinities, with many outperforming standard compounds. Additionally, molecular active simulation data suggest stability when bound to target receptors. These promising findings indicate that evodiamine derivatives may offer superior pharmacokinetics and drug-likeness properties, serving as a valuable resource for professionals developing synthetic drugs to combat the Lassa virus.https://www.frontiersin.org/articles/10.3389/fmicb.2023.1206872/fullLassa fever virusemerging viral infectionsdrug discoveryADMETmolecular dockingmolecular dynamics simulation |
| spellingShingle | Shopnil Akash Javiera Baeza Javiera Baeza Sajjat Mahmood Nobendu Mukerjee Nobendu Mukerjee Vetriselvan Subramaniyan Vetriselvan Subramaniyan Md. Rezaul Islam Gaurav Gupta Gaurav Gupta Vinibha Rajakumari Suresh V. Chinni Suresh V. Chinni Gobinath Ramachawolran Fayez M. Saleh Ghadeer M. Albadrani Amany A. Sayed Mohamed M. Abdel-Daim Mohamed M. Abdel-Daim Development of a new drug candidate for the inhibition of Lassa virus glycoprotein and nucleoprotein by modification of evodiamine as promising therapeutic agents Frontiers in Microbiology Lassa fever virus emerging viral infections drug discovery ADMET molecular docking molecular dynamics simulation |
| title | Development of a new drug candidate for the inhibition of Lassa virus glycoprotein and nucleoprotein by modification of evodiamine as promising therapeutic agents |
| title_full | Development of a new drug candidate for the inhibition of Lassa virus glycoprotein and nucleoprotein by modification of evodiamine as promising therapeutic agents |
| title_fullStr | Development of a new drug candidate for the inhibition of Lassa virus glycoprotein and nucleoprotein by modification of evodiamine as promising therapeutic agents |
| title_full_unstemmed | Development of a new drug candidate for the inhibition of Lassa virus glycoprotein and nucleoprotein by modification of evodiamine as promising therapeutic agents |
| title_short | Development of a new drug candidate for the inhibition of Lassa virus glycoprotein and nucleoprotein by modification of evodiamine as promising therapeutic agents |
| title_sort | development of a new drug candidate for the inhibition of lassa virus glycoprotein and nucleoprotein by modification of evodiamine as promising therapeutic agents |
| topic | Lassa fever virus emerging viral infections drug discovery ADMET molecular docking molecular dynamics simulation |
| url | https://www.frontiersin.org/articles/10.3389/fmicb.2023.1206872/full |
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