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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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