{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,3]],"date-time":"2026-06-03T17:50:24Z","timestamp":1780509024501,"version":"3.54.1"},"reference-count":86,"publisher":"MDPI AG","issue":"3","license":[{"start":{"date-parts":[[2022,3,20]],"date-time":"2022-03-20T00:00:00Z","timestamp":1647734400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Marine Drugs"],"abstract":"<jats:p>The world is already facing the devastating effects of the SARS-CoV-2 pandemic. A disseminated mucormycosis epidemic emerged to worsen this situation, causing havoc, especially in India. This research aimed to perform a multitargeted docking study of marine-sponge-origin bioactive compounds against mucormycosis. Information on proven drug targets and marine sponge compounds was obtained via a literature search. A total of seven different targets were selected. Thirty-five compounds were chosen using the PASS online program. For homology modeling and molecular docking, FASTA sequences and 3D structures for protein targets were retrieved from NCBI and PDB databases. Autodock Vina in PyRx 0.8 was used for docking studies. Further, molecular dynamics simulations were performed using the IMODS server for top-ranked docked complexes. Moreover, the drug-like properties and toxicity analyses were performed using Lipinski parameters in Swiss-ADME, OSIRIS, ProTox-II, pkCSM, and StopTox servers. The results indicated that naamine D, latrunculin A and S, (+)-curcudiol, (+)-curcuphenol, aurantoside I, and hyrtimomine A had the highest binding affinity values of \u22128.8, \u22128.6, \u22129.8, \u221211.4, \u22128.0, \u221211.4, and \u22129.0 kcal\/mol, respectively. In sum, all MNPs included in this study are good candidates against mucormycosis. (+)-curcudiol and (+)-curcuphenol are promising compounds due to their broad-spectrum target inhibition potential.<\/jats:p>","DOI":"10.3390\/md20030215","type":"journal-article","created":{"date-parts":[[2022,3,20]],"date-time":"2022-03-20T21:30:14Z","timestamp":1647811814000},"page":"215","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":44,"title":["In Silico Evaluation of Antifungal Compounds from Marine Sponges against COVID-19-Associated Mucormycosis"],"prefix":"10.3390","volume":"20","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-7313-3678","authenticated-orcid":false,"given":"Omkar","family":"Pokharkar","sequence":"first","affiliation":[{"name":"Department of Organic & Bio-Molecular Chemistry, Chemical Engineering Institute, Ural Federal University, Mira St. 19, 620002 Yekaterinburg, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hariharan","family":"Lakshmanan","sequence":"additional","affiliation":[{"name":"La Trobe Institute of Molecular Science, Plenty Rd & Kingsbury Dr., Bundoora, Melbourne, VIC 3086, Australia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Grigory","family":"Zyryanov","sequence":"additional","affiliation":[{"name":"Department of Organic & Bio-Molecular Chemistry, Chemical Engineering Institute, Ural Federal University, Mira St. 19, 620002 Yekaterinburg, Russia"},{"name":"Postovsky Institute of Organic Synthesis of RAS (Ural Division), 22\/20, S. Kovalevskoy\/Akademicheskaya St., 620990 Yekaterinburg, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4000-3890","authenticated-orcid":false,"given":"Mikhail","family":"Tsurkan","sequence":"additional","affiliation":[{"name":"Leibniz Institute of Polymer Research, 01005 Dresden, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2022,3,20]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1429","DOI":"10.12688\/f1000research.15081.1","article-title":"Recent advances in the understanding and management of mucormycosis","volume":"7","author":"Pilmis","year":"2018","journal-title":"F1000Research"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"65","DOI":"10.1111\/myc.13383","article-title":"COVID-19-associated mucormycosis, diabetes and steroid therapy: Experience in a single centre in Western Mexico","volume":"65","year":"2022","journal-title":"Mycoses"},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"2349","DOI":"10.3201\/eid2709.210934","article-title":"Multicenter Epidemiologic Study of Coronavirus Disease\u2013Associated Mucormycosis, India","volume":"27","author":"Patel","year":"2021","journal-title":"Emerg. 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