Computational evaluation of quinones of Nigella sativa L. as potential inhibitor of dengue virus NS5 methyltransferase (Record no. 54882)
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| fixed length control field | 02259nam a2200313Ia 4500 |
| 003 - CONTROL NUMBER IDENTIFIER | |
| control field | MX-MdCICY |
| 005 - DATE AND TIME OF LATEST TRANSACTION | |
| control field | 20250625162455.0 |
| 040 ## - CATALOGING SOURCE | |
| Transcribing agency | CICY |
| 090 ## - LOCALLY ASSIGNED LC-TYPE CALL NUMBER (OCLC); LOCAL CALL NUMBER (RLIN) | |
| Classification number (OCLC) (R) ; Classification number, CALL (RLIN) (NR) | B-20801 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION | |
| fixed length control field | 250602s9999 xx |||||s2 |||| ||und|d |
| 245 10 - TITLE STATEMENT | |
| Title | Computational evaluation of quinones of Nigella sativa L. as potential inhibitor of dengue virus NS5 methyltransferase |
| 490 0# - SERIES STATEMENT | |
| Volume/sequential designation | Journal of BioMolecular Structure and Dynamics, https://doi.org/10.1080/07391102.2023.2248262, 2023 |
| 520 3# - SUMMARY, ETC. | |
| Summary, etc. | Aedes aegypti is the primary vector for the transmission of the dengue virus, which causes dengue fever, dengue hemorrhagic illness and dengue shock syndrome. There is now no antiviral medication available to treat DENV, which kills thousands of people each year and infects millions of individuals. A possible target for the creation of fresh and efficient dengue treatments is the DENV-3 NS5 MTase. So, Nigella sativa quinones were examined using in silico methods to find natural anti-DENV compounds. The in silico docking was conducted utilising the Discovery Studio software on the quinones of N. sativa and the active site of the target protein DENV-3 NS5 MTase. In addition, the druggability and pharmacokinetics of the lead compound were assessed. Dithymoquinone was comparable to the reference compound in terms of its ability to bind to the active site of target protein. Dithymoquinone met the requirements for drug likeness and Lipinski's principles, as demonstrated by the ADMET analysis and drug likeness results. The current study indicated that the dithymoquinone from N. sativa had anti-DENV activity, suggesting further drug development and dengue treatment optimisation.Communicated by Ramaswamy H. Sarma. |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name entry element | DFT |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name entry element | MD SIMULATION |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name entry element | NS55 |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name entry element | NIGELLA SATIVA |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name entry element | ANTI-DENGUE |
| 650 14 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name entry element | DOCKING; IN SILICO |
| 700 12 - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Roney, M. |
| 700 12 - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Dubey, A. |
| 700 12 - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Nasir, M. H. |
| 700 12 - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Huq, A. M. |
| 700 12 - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Tufail, A. |
| 700 12 - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Tajuddin, S. N. |
| 700 12 - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Mohd Aluwi, M. F. F. |
| 856 40 - ELECTRONIC LOCATION AND ACCESS | |
| Uniform Resource Identifier | <a href="https://drive.google.com/file/d/1NqpaRFg_Ud91oLLxu2tgJ_5EB0Vp1Xl7/view?usp=drivesdk">https://drive.google.com/file/d/1NqpaRFg_Ud91oLLxu2tgJ_5EB0Vp1Xl7/view?usp=drivesdk</a> |
| Public note | Para ver el documento ingresa a Google con tu cuenta: @cicy.edu.mx |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) | |
| Source of classification or shelving scheme | Clasificación local |
| Koha item type | Documentos solicitados |
| Lost status | Source of classification or shelving scheme | Damaged status | Not for loan | Collection | Home library | Current library | Shelving location | Date acquired | Total checkouts | Full call number | Date last seen | Price effective from | Koha item type |
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| Clasificación local | Ref1 | CICY | CICY | Documento préstamo interbibliotecario | 25.06.2025 | B-20801 | 25.06.2025 | 25.06.2025 | Documentos solicitados |