{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,22]],"date-time":"2026-07-22T23:38:22Z","timestamp":1784763502242,"version":"3.55.0"},"reference-count":50,"publisher":"MDPI AG","issue":"1","license":[{"start":{"date-parts":[[2024,1,3]],"date-time":"2024-01-03T00:00:00Z","timestamp":1704240000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100002713","name":"Deanship of Scientific Research at Imam Mohammad Ibn Saud Islamic University (IMSIU)","doi-asserted-by":"publisher","award":["IMSIU-RG23073"],"award-info":[{"award-number":["IMSIU-RG23073"]}],"id":[{"id":"10.13039\/501100002713","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Marine Drugs"],"abstract":"<jats:p>The Marburg virus (MBV), a deadly pathogen, poses a serious threat to world health due to the lack of effective treatments, calling for an immediate search for targeted and efficient treatments. In this study, we focused on compounds originating from marine fungi in order to identify possible inhibitory compounds against the Marburg virus (MBV) VP35-RNA binding domain (VP35-RBD) using a computational approach. We started with a virtual screening procedure using the Lipinski filter as a guide. Based on their docking scores, 42 potential candidates were found. Four of these compounds\u2014CMNPD17596, CMNPD22144, CMNPD25994, and CMNPD17598\u2014as well as myricetin, the control compound, were chosen for re-docking analysis. Re-docking revealed that these particular compounds had a higher affinity for MBV VP35-RBD in comparison to the control. Analyzing the chemical interactions revealed unique binding properties for every compound, identified by a range of Pi\u2013cation interactions and hydrogen bond types. We were able to learn more about the dynamic behaviors and stability of the protein\u2013ligand complexes through a 200-nanosecond molecular dynamics simulation, as demonstrated by the compounds\u2019 consistent RMSD and RMSF values. The multidimensional nature of the data was clarified by the application of principal component analysis, which suggested stable conformations in the complexes with little modification. Further insight into the energy profiles and stability states of these complexes was also obtained by an examination of the free energy landscape. Our findings underscore the effectiveness of computational strategies in identifying and analyzing potential inhibitors for MBV VP35-RBD, offering promising paths for further experimental investigations and possible therapeutic development against the MBV.<\/jats:p>","DOI":"10.3390\/md22010034","type":"journal-article","created":{"date-parts":[[2024,1,3]],"date-time":"2024-01-03T11:31:50Z","timestamp":1704281510000},"page":"34","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":9,"title":["Structural and Dynamical Basis of VP35-RBD Inhibition by Marine Fungi Compounds to Combat Marburg Virus Infection"],"prefix":"10.3390","volume":"22","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4844-1801","authenticated-orcid":false,"given":"Abdullah S.","family":"Alawam","sequence":"first","affiliation":[{"name":"Department of Biology, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11623, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hadil Sultan","family":"Alawam","sequence":"additional","affiliation":[{"name":"College of Medicine, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11623, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9387-5492","authenticated-orcid":false,"given":"Mohammed Merae","family":"Alshahrani","sequence":"additional","affiliation":[{"name":"Department of Clinical Laboratory Sciences, Faculty of Applied Medical Sciences, Najran University, Najran 61441, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Maher S.","family":"Alwethaynani","sequence":"additional","affiliation":[{"name":"Department of Clinical Laboratory Science, College of Applied Medical Sciences, Shaqra University, Al-Quwayiyah 19257, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lina M.","family":"Alneghery","sequence":"additional","affiliation":[{"name":"Department of Biology, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11623, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0678-593X","authenticated-orcid":false,"given":"Mubarak A.","family":"Alamri","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry, College of Pharmacy, Prince Sattam Bin Abdulaziz University, Al-Kharj 11942, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2024,1,3]]},"reference":[{"key":"ref_1","first-page":"e0339","article-title":"Potential Threats of Marburg Virus in the Sub-Saharan African Region: Bridging the Gaps","volume":"6","author":"Oduoye","year":"2023","journal-title":"IJS Glob. 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