Quantum chemical analysis of potential anti-Parkinson agents

Razzaghi‐Asl, Nima; Shahabipour, Sara; Ebadi, Ahmad; Bagheri, Azam

doi:10.1007/s12039-015-0889-8

Cited by 3 publications

(3 citation statements)

References 28 publications

(31 reference statements)

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“…The results provided an approach to pharmacophore-based modification within the 3-arylcoumarin scaffold for potent MAO-BIs. 265 In another study, Cakir et al 266 dynamically stabilized by compound 258 bound MAO-B. The binding free energy calculations proposed that the most of the favorable contributions found for deprenyl and compound 258 binding arose from electrostatic and the van der Waals, respectively.…”

Section: Phenylxanthine Derivativesmentioning

confidence: 99%

“…Further, Razzaghi‐Asl et al elucidated the intermolecular binding pattern of a series of 3‐phenylcoumarin based MAO‐BIs with rhMAO‐B enzyme via molecular docking and DFT calculations. QM calculations including functional B3LYP in association with split valence basis set (Def2‐SVP) were applied to estimate the ligand‐residue binding energies in the MAO‐B active site.…”

Section: Molecular Modeling Studies On Mao‐b and Its Inhibitorsmentioning

confidence: 99%

“…Furthermore, induced polarizability of ligand in the active site of the enzyme gave an idea about the exposed or buried parts of the ligand in the MAO‐B binding pocket. The results provided an approach to pharmacophore‐based modification within the 3‐arylcoumarin scaffold for potent MAO‐BIs …”

Section: Molecular Modeling Studies On Mao‐b and Its Inhibitorsmentioning

confidence: 99%

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Monoamine oxidase‐B inhibitors as potential neurotherapeutic agents: An overview and update

Tripathi

Ayyannan

2019

Medicinal Research Reviews

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Monoamine oxidase (MAO) inhibitors have made significant contributions and remain an indispensable approach of molecular and mechanistic diversity for the discovery of antineurodegenerative drugs. However, their usage has been hampered by nonselective and/or irreversible action which resulted in drawbacks like liver toxicity, cheese effect, and so forth. Hence, the search for selective MAO inhibitors (MAOIs) has become a substantial focus in current drug discovery. This review summarizes our current understanding on MAO‐A/MAO‐B including their structure, catalytic mechanism, and biological functions with emphases on the role of MAO‐B as a potential therapeutic target for the development of medications treating neurodegenerative disorders. It also highlights the recent developments in the discovery of potential MAO‐B inhibitors (MAO‐BIs) belonging to diverse chemical scaffolds, arising from intensive chemical‐mechanistic and computational studies documented during past 3 years (2015‐2018), with emphases on their potency and selectivity. Importantly, readers will gain knowledge of various newly established MAO‐BI scaffolds and their development potentials. The comprehensive information provided herein will hopefully accelerate ideas for designing novel selective MAO‐BIs with superior activity profiles and critical discussions will inflict more caution in the decision‐making process in the MAOIs discovery.

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Section: Phenylxanthine Derivativesmentioning

confidence: 99%

Section: Molecular Modeling Studies On Mao‐b and Its Inhibitorsmentioning

confidence: 99%

Section: Molecular Modeling Studies On Mao‐b and Its Inhibitorsmentioning

confidence: 99%

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Monoamine oxidase‐B inhibitors as potential neurotherapeutic agents: An overview and update

Tripathi

Ayyannan

2019

Medicinal Research Reviews

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Binding of Foeniculum vulgare essential oil and its major compounds to double-stranded DNA: In silico and in vitro studies

2021

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Recent Advances in Multi-target Anti-Alzheimer Disease Compounds (2013 Up to the Present)

Wang

Qiu

Cui

et al. 2019

CMC

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: Since the last century, when scientists proposed the lock-and-key model, the discovery of drugs has focused on the development of drugs acting on single target. However, single-target drug therapies are not effective to complex diseases with multi-factorial pathogenesis. Moreover, the combination of single-target drugs readily causes drug resistance and side effects. In recent years, multi-target drugs have increasingly been represented among FDA-approved drugs. Alzheimer’s Disease (AD) is a complex and multi-factorial disease for which the precise molecular mechanisms are still not fully understood. In recent years, rational multi-target drug design methods, which combine the pharmacophores of multiple drugs, have been increasingly applied in the development of anti-AD drugs. In this review, we give a brief description of the pathogenesis of AD and provide detailed discussions about the recent development of chemical structures of anti-AD agents (2013 up to present) that have multiple targets, such as amyloid-β peptide, Tau protein, cholinesterases, monoamine oxidase, β-site amyloid-precursor protein-cleaving enzyme 1, free radicals, metal ions (Fe2+, Cu2+, Zn2+) and so on. In this paper, we also added some novel targets or possible pathogenesis which have been reported in recent years for AD therapy. We hope that these findings may provide new perspectives for the pharmacological treatment of AD.

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Quantum chemical analysis of potential anti-Parkinson agents

Cited by 3 publications

References 28 publications

Monoamine oxidase‐B inhibitors as potential neurotherapeutic agents: An overview and update

Monoamine oxidase‐B inhibitors as potential neurotherapeutic agents: An overview and update

Binding of Foeniculum vulgare essential oil and its major compounds to double-stranded DNA: In silico and in vitro studies

Recent Advances in Multi-target Anti-Alzheimer Disease Compounds (2013 Up to the Present)

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