Computational approaches in targeting monkeypox virus: a focus on phytochemical inhibition of profilin-like protein A42R (Record no. 23008)
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| 000 -LEADER | |
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| fixed length control field | a |
| 003 - CONTROL NUMBER IDENTIFIER | |
| control field | OSt |
| 005 - DATE AND TIME OF LATEST TRANSACTION | |
| control field | 20250621094707.0 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION | |
| fixed length control field | 250621b xxu||||| |||| 00| 0 eng d |
| 040 ## - CATALOGING SOURCE | |
| Original cataloging agency | AIKTC-KRRC |
| Transcribing agency | AIKTC-KRRC |
| 100 ## - MAIN ENTRY--PERSONAL NAME | |
| 9 (RLIN) | 26520 |
| Author | Shorna, Afsana Amin |
| 245 ## - TITLE STATEMENT | |
| Title | Computational approaches in targeting monkeypox virus: a focus on phytochemical inhibition of profilin-like protein A42R |
| 250 ## - EDITION STATEMENT | |
| Volume, Issue number | Vol.14(4), Oct-Dec |
| 260 ## - PUBLICATION, DISTRIBUTION, ETC. | |
| Place of publication, distribution, etc. | Raipur |
| Name of publisher, distributor, etc. | Asian Pharma Press |
| Year | 2024 |
| 300 ## - PHYSICAL DESCRIPTION | |
| Pagination | 355-362p. |
| 520 ## - SUMMARY, ETC. | |
| Summary, etc. | Monkeypox, a viral infection caused by the Monkeypox virus (MPXV), poses a significant public health threat. To identify potential antiviral metabolites against MPXV, we focused on the monkeypox profilin-like protein, crucial for viral replication. Twenty metabolites from various classes were retrieved from PubChem for molecular dynamics simulations. The top three molecules—Melongoside N, CID-4483043, Avenacosid A, CID-267363, and Melongoside P, CID- 131750951 demonstrated the best binding affinity for Profilin-like Protein A42R (PDB-4QWO). These ligands displayed stable interactions and minimal structural fluctuations during simulations, as indicated by favorable RMSD, RMSF, Rg, SASA, MolSA, and PSA results. The ligands maintained acceptable conformational stability with RMSD values within 1–3 Å, showing minimal structural changes. The ligands exhibited stable interactions with specific protein residues, indicating consistent and limited local alterations in the protein structure. Throughout a 250 ns simulation, the ligands maintained the protein's compactness, with average Rg values suggesting no major structural changes. Ligand complexes displayed typical van der Waals surface areas and polar interactions, supporting their stable interaction with the target protein. These ligands show promise as antiviral agents against monkeypox, with in-silico findings providing valuable insights for drug design. However, further experimental validation is crucial to advancing these ligands toward tangible antiviral therapeutics. This study contributes vital information to the computational drug discovery field, emphasizing interdisciplinary approaches for effective viral infection control.<br/> |
| 650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| 9 (RLIN) | 4639 |
| Topical term or geographic name entry element | PHARMACEUTICS |
| 700 ## - ADDED ENTRY--PERSONAL NAME | |
| 9 (RLIN) | 15300 |
| Co-Author | Farhana Rahman |
| 773 0# - HOST ITEM ENTRY | |
| International Standard Serial Number | 2231-5683 |
| Title | Asian journal of pharmaceutical research |
| Place, publisher, and date of publication | Raipur Asian Pharma Press |
| 856 ## - ELECTRONIC LOCATION AND ACCESS | |
| URL | https://asianjpr.com/AbstractView.aspx?PID=2024-14-4-2 |
| Link text | Click here |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) | |
| Source of classification or shelving scheme | Dewey Decimal Classification |
| Koha item type | Articles Abstract Database |
| Withdrawn status | Lost status | Source of classification or shelving scheme | Damaged status | Not for loan | Home library | Current library | Shelving location | Date acquired | Total Checkouts | Barcode | Date last seen | Price effective from | Koha item type |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Dewey Decimal Classification | School of Pharmacy | School of Pharmacy | Archieval Section | 21/06/2025 | 2025-0967 | 21/06/2025 | 21/06/2025 | Articles Abstract Database |