2020
DOI: 10.1021/acs.jmedchem.0c01663
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Computational Fragment-Based Design Facilitates Discovery of Potent and Selective Monoamine Oxidase-B (MAO-B) Inhibitor

Abstract: Parkinson's disease (PD) is one of the most common agerelated neurodegenerative diseases. Inhibition of monoamine oxidase-B (MAO-B), which is mainly found in the glial cells of the brain, may lead to an elevated level of dopamine (DA) in patients. MAO-B inhibitors have been used extensively for patients with PD. However, the discovery of the selective MAO-B inhibitor is still a challenge. In this study, a computational strategy was designed for the rapid discovery of selective MAO-B inhibitors. A series of (S)… Show more

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Cited by 28 publications
(29 citation statements)
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“…Therefore, a fragment-based virtual screening was performed and the hits with the most favorable ∆G values advanced for further in vitro studies, confirming that predicted (S)-2-(benzylamino)propanamide derivatives (Figure 16) displayed a relevant MAO-B inhibitory potential [120]. Furthermore, compound 16 containing a chiral azacyclic amide moiety was considered the molecule with the highest potential to inhibit MAO-B, being also demonstrated in vitro [120]. Cruz-Monteagudo et al conducted a cheminformatics analysis to evaluate the potential of chromone derivatives and analogues as MAO-B inhibitors [121].…”
Section: Monoamine Oxidase Type B Inhibitorsmentioning
confidence: 72%
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“…Therefore, a fragment-based virtual screening was performed and the hits with the most favorable ∆G values advanced for further in vitro studies, confirming that predicted (S)-2-(benzylamino)propanamide derivatives (Figure 16) displayed a relevant MAO-B inhibitory potential [120]. Furthermore, compound 16 containing a chiral azacyclic amide moiety was considered the molecule with the highest potential to inhibit MAO-B, being also demonstrated in vitro [120]. Cruz-Monteagudo et al conducted a cheminformatics analysis to evaluate the potential of chromone derivatives and analogues as MAO-B inhibitors [121].…”
Section: Monoamine Oxidase Type B Inhibitorsmentioning
confidence: 72%
“…Of these, ligand 15 was predicted as being the compound with the highest binding energy, most adequate ADMET properties, and a higher potential to inhibit MAO-B [119]. Jin and co-workers created a computational protocol to discover new selective inhibitors of this enzyme through fragment-based drug design based on the binding mode and selectivity of safinamide for the MAO-B active site (PDB#2V5Z) [120]. Therefore, a fragment-based virtual screening was performed and the hits with the most favorable ΔG values advanced for further in vitro studies, confirming that predicted (S)-2-(benzylamino)propanamide derivatives (Figure 16) displayed a relevant MAO-B inhibitory potential [120].…”
Section: Monoamine Oxidase Type B Inhibitorsmentioning
confidence: 99%
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“…In the current study, a series of acacetin 7-O-methyl ether derivatives were computationally designed using fragment-based drug design [13], synthesized, and evaluated as monoamine oxidase B inhibitors. Furthermore, molecular modeling studies were performed to understand the binding interactions.…”
Section: Introductionmentioning
confidence: 99%