ArticleMarine drugs2022
In Silico Evaluation of Antifungal Compounds from Marine Sponges against COVID-19-Associated Mucormycosis.
Article in Marine drugs, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed.
- Unraveling the Multifunctional Therapeutic Potential of Topsentin: A Marine-derived Versatile Scaffold.Mini reviews in medicinal chemistry · 2026Review
- In Silico Evaluation of Acalypha indica Phytochemicals as Potential Antifungal Agents Targeting Saccharomyces cerevisiae Lanosterol 14-Alpha Demethylase.Cell biochemistry and biophysics · 2025Article
- Flavonoids interfere with biofilm formation by targeting diguanylate cyclases in multidrug resistant Vibrio cholerae.Scientific reports · 2025Article
- Metabolite characterization and in vitro antiplasmodial potential assessment of Sonchus arvensis L. callus under glutamine treatment.Scientific reports · 2025Article
- Investigations on genomic, topological and structural properties of diguanylate cyclases involved inCurrent research in structural biology · 2025Article
- Exploring the therapeutic potential of Thymus vulgaris ethanol extract: a computational screening for antimicrobial compounds against COVID-19 induced mucormycosis.Scientific reports · 2025Article
- 3-Acetyl Indole in the Synthesis of Natural Bioactive Compounds.Current organic synthesis · 2025Review
- Enhancing Antifungal Drug Discovery Through Co-Culture with AntarcticInternational journal of molecular sciences · 2024Article
- Topical antifungal keratitis therapeutic potential ofFrontiers in microbiology · 2024Review
- Plant-Based Bioactive Phthalates Derived fromACS omega · 2023Article
- Pharmacological Potential of Betulin as a Multitarget Compound.Biomolecules · 2023Review
- Potency of Xanthone Derivatives fromMolecules (Basel, Switzerland) · 2023Article
- Lipase-Catalyzed Synthesis, Antioxidant Activity, Antimicrobial Properties and Molecular Docking Studies of Butyl Dihydrocaffeate.Molecules (Basel, Switzerland) · 2022Article
- Review
- Bioactive natural products in COVID-19 therapy.Frontiers in pharmacology · 2022Review
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
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 -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.
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