In Silico Evaluation of Antifungal Compounds from Marine Sponges against COVID-19-Associated Mucormycosis

Pokharkar, Omkar; Lakshmanan, Hariharan; Zyryanov, Grigory V.; Tsurkan, Mikhail V.

doi:10.3390/md20030215

Cited by 24 publications

(14 citation statements)

References 83 publications

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“…Pokharkar et al [ 39 ] have chosen 35 chemical compounds from marine organisms using the PASS online program, and molecular docking and molecular dynamics simulations were performed to assess the possibility of chosen compounds to be a candidate against mucormycosis, and the following protein as potential drug targets were evaluated: CotH3, mucoricin, lanosterol 14α demethylase, exo-1,3-beta-glucan synthase, Rhizopuspepsin, RdRp (RNA-dependent RNA polymerase), and fungal lipase. According to the results, (+)-curcudiol and (+)-curcuphenol, i.e., phenolic derivatives, proved to be the most promising compounds, which exhibited the widest spectrum of inhibition potential [ 39 ].…”

Section: Resultsmentioning

confidence: 99%

Lipase-Catalyzed Synthesis, Antioxidant Activity, Antimicrobial Properties and Molecular Docking Studies of Butyl Dihydrocaffeate

et al. 2022

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Green chemistry approaches, such as lipase-catalyzed esterification, are promising methods for obtaining valuable chemical compounds. In the case of the use of lipases, unlike in aqueous environments, the processes of the ester bond formations are encountered in organic solvents. The aim of the current research was to carry out the lipase-catalyzed synthesis of an ester of dihydrocaffeic acid. The synthesized compound was then evaluated for antioxidant and antimicrobial activities. However, the vast majority of its antioxidant activity was retained, which was demonstrated by means of DPPH· (2,2-diphenyl-1-picrylhydrazyl) and CUPRAC (cupric ion reducing antioxidant capacity) methods. Regarding its antimicrobial properties, the antifungal activity against Rhizopus oryzae is worth mentioning. The minimum inhibitory and fungicidal concentrations were 1 and 2 mM, respectively. The high antifungal activity prompted the use of molecular docking studies to verify potential protein targets for butyl ester of dihydrocaffeic ester. In the case of one fungal protein, namely 14-α sterol demethylase B, it was observed that the ester had comparable binding energy to the triazole medication, isavuconazole, but the interacted amino acid residues were different.

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Section: Resultsmentioning

confidence: 99%

Lipase-Catalyzed Synthesis, Antioxidant Activity, Antimicrobial Properties and Molecular Docking Studies of Butyl Dihydrocaffeate

et al. 2022

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“…For potential antiviral activity, the activity spectra endpoints consisted of picornavirus, influenza, adenovirus, herpes, cytomegalovirus (CMV) and 3C ‐like protease (Human coronavirus) . In terms of potential antifungal activity, the activity spectra endpoints encompassed Aspergillus nuclease S1, Aspergillopepsin I and II, yeast ribonuclease, antifungal enhancer, Pneumocystis, Lanosterol 14 alpha demethylase, Mucorpepsin, rhizopuspepsin and ADP‐ribosylarginine hydrolase inhibitors [91–92] …”

Section: Methodsmentioning

confidence: 99%

“…In terms of potential antifungal activity, the activity spectra endpoints encompassed Aspergillus nuclease S1, Aspergillopepsin I and II, yeast ribonuclease, antifungal enhancer, Pneumocystis, Lanosterol 14 alpha demethylase, Mucorpepsin, rhizopuspepsinand ADP-ribosylarginine hydrolase inhibitors. [91][92]…”

Section: Pass(prediction Of Activity Spectra For Substances)mentioning

confidence: 99%

Evaluating Terrestrol A as an Inhibitor Against SARS‐CoV‐2and Invasive Fungal Pathogens: A Comprehensive Computational Analysis

Singha,

Arora,

Karmaker

et al. 2024

ChemistrySelect

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The highly contagious SARS‐CoV‐2 virus, which initiated the COVID‐19 pandemic, has resulted in a significant loss of life worldwide. While vaccines and therapeutics have helped mitigate the impact of SARS‐CoV‐2, worries still persist regarding the emergence of Variants of Concern (VOCs). Additionally, the immunosuppressive effects of SARS‐CoV‐2 and steroid treatments increase susceptibility to complex fungal co–infections (e. g., aspergillosis and candidiasis), complicating treatment and escalating mortality rates. These circumstances highlight the urgent need for novel therapeutics. Thus, this study explores gentisyl alcohol and its derivatives as inhibitors of SARS‐CoV‐2 and fungal pathogens (Aspergillus fumigatus and Candida auris) via in‐silico methodologies. Initial multi–targeted docking simulations revealed that Terrestrol A(10) exhibited highly promising results, displaying the most favourable MolDock‐scores against all targets of interest, particularly against PDB ID 4K90 and 7CR5. The subsequent assessment of Terrestrol A(10) for their druglikeness, ADME, toxicity profiling, bioactivity, and PASS prediction also yielded highly favourable results. Structural dynamics analysis revealed stable yet slightly unfolding complexes, affirming their integrity. DFT studies also demonstrated favourable reactivity of Terrestrol A(10). This investigation identifies Terrestrol A(10) as a highly promising inhibitor against SARS‐CoV‐2 and fungal pathogens, laying the groundwork for in vitro and in vivo validation of its efficacy and clinical utility.

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“…Molecular Dynamics Simulations. On the base of docking outcomes, we conducted molecular dynamic simulation for the selected docked complexes (having lowest energy values) utilizing IMODS sever (http://imods.chaconlab.org) 43 with the parameters adjusted at default values. 44 IMODS is an open access web server which assists in evaluation of the stability of a complex by investigating its detailed coordinates in NMA (normal-mode analysis).…”

Section: Enzyme Inhibition Activitymentioning

confidence: 99%

Plant-Based Bioactive Phthalates Derived fromHibiscus rosa-sinensis: As In Vitro and In Silico Enzyme Inhibition

Yasmin,

Nazli,

Shafiq

et al. 2023

ACS Omega

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Hibiscus rosa-sinensis is an attractive, ever-blossoming, and effortlessly available plant around the globe. The fabulous flowers of H. rosa-sinensis enjoy a significant status in folk medicine throughout the world and comprise a range of phyto constituents due to which this splendid flower owns numerous biological and pharmaceutical activities like antioxidant, antifungal, antimicrobial, anti-inflammatory, antipyretic, antidiabetic, and antifertility activity. Considering this, column chromatographic isolation of the phytoconstituents of ethyl acetate fraction of the flowers of H. rosa-sinensis was performed. A series of five phthalates including Di- n -octyl phthalate ( HR1 ), ditridecyl phthalate ( HR2 ), 1-allyl 2-ethyl phthalate ( HR3 ), diethyl phthalate ( HR4 ), and bis (6-methylheptyl) phthalate ( HR5 ) were isolated. The structures of the isolated phthalates were elucidated by gas chromatography–mass spectrometry, 1 H NMR, and 13 C NMR. In silico and in vitro antidiabetic and antioxidant potential and DFT studies of isolated phthalates were carried out. In our study, isolated ligands were explored as potent antidiabetic as well as antioxidant agents as they exhibited good binding affinity (in in vitro and in silico experiments) against all selected protein targets. Compounds HR1–HR5 showed that the binding affinity value ranged from −5.9 to −5.2 kcal/mol, −5.5 to −4.3 kcal/mol, and −5.0 to −4.1 kcal/mol for target proteins 1HNY , 2I3Y , and 5O40 , respectively. Among all isolated phthalates, HR5 can be a lead compound as it showed the best binding affinity with human pancreatic α-amylase (Δ G = −5.9 kcal/mol) and displayed a minimum inhibition concentration (IC 50 ) of 11.69 μM among all phthalates. Compound HR1 was the best docked and scored compound for inhibiting glutathione peroxidase; however, HR2 possessed the lowest binding score of −5.0 kcal/mol, thus indicating the highest potential among isolated phthalates for inhibiting the superoxide dismutase. Furthermore, the top-ranked docked ligand–protein complex for each protein was assessed for stability of protein and complex mobility by molecular dynamics simulation using the IMOD server.

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In Silico Evaluation of Antifungal Compounds from Marine Sponges against COVID-19-Associated Mucormycosis

Cited by 24 publications

References 83 publications

Lipase-Catalyzed Synthesis, Antioxidant Activity, Antimicrobial Properties and Molecular Docking Studies of Butyl Dihydrocaffeate

Lipase-Catalyzed Synthesis, Antioxidant Activity, Antimicrobial Properties and Molecular Docking Studies of Butyl Dihydrocaffeate

Evaluating Terrestrol A as an Inhibitor Against SARS‐CoV‐2and Invasive Fungal Pathogens: A Comprehensive Computational Analysis

Plant-Based Bioactive Phthalates Derived fromHibiscus rosa-sinensis: As In Vitro and In Silico Enzyme Inhibition

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