3D-QSAR studies on fluroquinolones derivatives as inhibitors for tuberculosis

Bhattacharjee, Atanu; Mylliemngap, Baphilinia Jones; Velmurugan, D.

doi:10.6026/97320630008379

Cited by 1 publication

(1 citation statement)

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“…The best mapped compound was compared with least mapped compound. The fit value depends on the number of pharmacophore features that efficiently superimpose to the appropriate chemical moieties, the weight of the relevant hypothesis features spheres, the distance between the center of a particular pharmacophoric sphere and the center of the associated superimposed chemical moiety of the fitted compound 19,20 .…”

Section: Methods For Validating Pharmacophoresmentioning

confidence: 99%

Pharmacophore-driven Identification of N-Methyl-D-Receptor Antagonists as Potent Neuroprotective Agents Validated UsingIn-VivoStudies

Sharma

Mittal

Singh

et al. 2018

Preprint

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Alzheimer's disease (AD), the most widespread cause of dementia is delineated by progressive cognitive impairment in the elderly people. During its progression, N-Methyl-D-Aspartate receptor antagonists are known to play a key role in the mechanisms of learning and memory.Extensive side effects alongside other effects on learning and memory have limited the therapeutic significance of various blockers and antagonists of the NMDA receptor. In this study, we identify potential compounds targeted against NMDA. In order to reveal the essential structural features for NMDA receptor, three-dimensional pharmacophore models are constructed based on a set of known NMDA inhibitors. This is followed by virtual screening which results in novel chemical compounds having the potential to inhibit NMDA. The lead compounds are then subjected to molecular docking and assessed by a scoring function, which results in two compounds with high Libdock scores. These compounds also show interactions with important residues at the active site. The compounds are shortlisted on the basis of high estimated activity, fit values, LibDock score, no violation to Lipinski's and availability for procuring.Of the shortlisted compounds, one compound satisfying the entire aforementioned criterion is further tested using in-vivo studies on mice with the help of an eight-arm radial maze. The pharmacophore-based virtual screening protocol presented in this study pave the way forward to address the unmet medical need of Alzheimer disease.

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Section: Methods For Validating Pharmacophoresmentioning

confidence: 99%