Docking studies: &lt;i&gt;In silico&lt;/i&gt; phosphodiesterase inhibitory activity of commercially available flavonoids

Shrimp grow-out and hatchery systems are being affected by bacterial disease particularly Vibrios. The use of chemotherapeutic agents in aquaculture practices has to lead to the development of resistance among aquatic bacteria. Thus, health management becomes of major importance in aquaculture. Under this situation, progressing bio-inhibitors from marine resources are most appropriate to be considered against pathogenic bacteria. Molecular docking is an appropriate tool in structural biology and computer-assisted drug design to predict and neutralize a target protein of known diseases. In this study, marine macroalga Ulva fasciata was aimed at developing inhibitors against luminescence disease-causing pathogenic bacteria Vibrio harveyi. U. fasciata was collected from the intertidal zone of Thoothukudi, Tamil Nadu, India. Extract of U. fasciata was tested against growth and virulence factors of V. harveyi during Penaeus monodon larviculture. For molecular docking, the homology modeling of virulence of hemolysin protein of V. harveyi was designed and used for docking studies against the compounds of U. fasciata as identi ed by GC-MS analysis. Extract of U. fasciata@200 mg mL -1 had exhibited reductions on Cumulative Percentage of Mortality (32.40%) in postlarvae against the challenge of V. harveyi infection. In docking analysis, the bio-inhibitor Methyl dehydroabietate showed the highest binding a nity among compounds docked. Statistical analysis had revealed signi cant differences (p<0.05) in trials.Therefore, it was proved that the bio-inhibitors from U. fasciata will be a better option for controlling luminescence disease-causing V. harveyi in shrimp growout practices.

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Molecular docking study of bio-inhibitors extracted from marine macro-alga Ulva fasciata against hemolysin protein of luminescence disease-causing Vibrio harveyi

Sivakumar

Kannappan

Balakrishnan

et al. 2021

Arch Microbiol

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In Silico and In Vitro Screening of Novel Pyridazine Analogs as Muscle Relaxant Agent on Acetylcholine Muscarinic Receptor

Malik

Mishra

Mazumder

et al. 2023

LDDD

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Background: Among Nitrogen-containing heterocyclic compounds, pyridazine derivatives serve as a necessary scaffold as they possess various pharmacological activities. Thus, in recent times, the design of novel synthetic schemes and the selection of a new target for the action of pyridazine derivatives have attracted the attention of researchers. Objective: This study has focused on synthesizing and evaluating the muscle relaxant activity of pyridazine analogs by in-silico screening and rotarod test. Methods: In the present work, pyridazine derivatives were synthesized from substituted pyridine and maleic anhydride yielding intermediates (1a-5a) which on reaction with hydrazine yielded final pyridazine derivatives(1b-5b). They were then screened for muscle relaxant action by an in-silico docking study against muscarinic acetylcholine receptors with protein data bank ID: 5CXV with the use of Autodock 4.2 and Biovia discovery studio tools. Compounds were further tested for muscle relaxant activity by the rotarod test Results: Synthesis of the designed compounds was carried out successfully. Obtained result showed that the final compounds (1b-5b) showed 1-3 interactions with acetylcholine muscarinic receptor with -7.2 to -7.9 Kcal/mole affinities. The findings were compared to the typical drug diazepam, which has one interaction with the target and binding energy of -7.7 Kcal/mole. Moreover, the result of the rotarod test showed that substitution by electron-withdrawing groups causes more muscle relaxant activity when compared with the electron releasing groups Conclusion: The results of the experimental study showed that pyridazine derivatives could serve as a promising template for the further design and development of muscle relaxant agents.

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<i>In silico</i> docking studies of aldose reductase inhibitory activity of commercially available flavonoids

Madeswaran

Umamaheswari

Asokkumar

et al. 2012

Bangladesh J Pharmacol

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Docking studies: <i>In silico</i> phosphodiesterase inhibitory activity of commercially available flavonoids

Cited by 3 publications

References 20 publications

Molecular docking study of bio-inhibitors extracted from marine macro-alga Ulva fasciata against hemolysin protein of luminescence disease-causing Vibrio harveyi

Molecular docking study of bio-inhibitors extracted from marine macro-alga Ulva fasciata against hemolysin protein of luminescence disease-causing Vibrio harveyi

In Silico and In Vitro Screening of Novel Pyridazine Analogs as Muscle Relaxant Agent on Acetylcholine Muscarinic Receptor

<i>In silico</i> docking studies of aldose reductase inhibitory activity of commercially available flavonoids

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