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http://elar.urfu.ru/handle/10995/117817
Название: | In Silico Evaluation of Antifungal Compounds from Marine Sponges against COVID-19-Associated Mucormycosis |
Авторы: | Pokharkar, O. Lakshmanan, H. Zyryanov, G. Tsurkan, M. |
Дата публикации: | 2022 |
Издатель: | MDPI |
Библиографическое описание: | In Silico Evaluation of Antifungal Compounds from Marine Sponges against COVID-19-Associated Mucormycosis / O. Pokharkar, H. Lakshmanan, G. Zyryanov et al. // Marine Drugs. — 2022. — Vol. 20. — Iss. 3. — 215. |
Аннотация: | 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 bio-active 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 −8.8, −8.6, −9.8, −11.4, −8.0, −11.4, and −9.0 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. © 2022 by the authors. Licensee MDPI, Basel, Switzerland. |
Ключевые слова: | ANTIFUNGAL ANTIVIRAL BIOACTIVE COMPOUNDS CAM COVID-19 DISSEMINATED MUCORMYCOSIS MARINE DRUGS MARINE SPONGES MOLECULAR DOCKING SARS-COV-2 ANTIFUNGAL AGENT AURANTOSIDE I CURCUDIOL CURCUPHENOL HYRTIMOMINE A LATRUNCULIN A LATRUNCULIN S NAAMINE D UNCLASSIFIED DRUG ANTIFUNGAL AGENT BIOLOGICAL PRODUCT FUNGAL PROTEIN ARTICLE BINDING AFFINITY COMPUTER MODEL CORONAVIRUS DISEASE 2019 DISEASE ASSOCIATION DRUG SCREENING MOLECULAR DOCKING MUCORMYCOSIS PROTEIN TARGETING SPONGE (PORIFERA) ANIMAL CHEMISTRY COINFECTION COMPLICATION ISOLATION AND PURIFICATION MOLECULAR DYNAMICS MUCORMYCOSIS TOXICITY TESTING ANIMALS ANTIFUNGAL AGENTS BIOLOGICAL PRODUCTS COINFECTION COVID-19 FUNGAL PROTEINS MOLECULAR DOCKING SIMULATION MOLECULAR DYNAMICS SIMULATION MUCORMYCOSIS PORIFERA SARS-COV-2 TOXICITY TESTS, ACUTE |
URI: | http://elar.urfu.ru/handle/10995/117817 |
Условия доступа: | info:eu-repo/semantics/openAccess |
Идентификатор SCOPUS: | 85127655168 |
Идентификатор WOS: | 000775001500001 |
Идентификатор PURE: | 29925661 |
ISSN: | 16603397 |
DOI: | 10.3390/md20030215 |
Сведения о поддержке: | Ministry of Education and Science of the Russian Federation, Minobrnauka: 075-15-2020-777 Funding: This work was supported by the Ministry of Science and Higher Education of the Russian Federation (Grant no.: 075-15-2020-777). |
Располагается в коллекциях: | Научные публикации ученых УрФУ, проиндексированные в SCOPUS и WoS CC |
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Файл | Описание | Размер | Формат | |
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2-s2.0-85127655168.pdf | 12,1 MB | Adobe PDF | Просмотреть/Открыть |
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