<i>Withania somnifera</i>phytochemicals confer neuroprotection by selective inhibition of nNos: An<i>in silico</i>study to search potent and selective inhibitors for human nNOS

Kumar, Gaurav; Paliwal, Pankaj; Patnaik, Nishant; Patnaik, Ranjana

doi:10.1142/s0219633617500420

Cited by 15 publications

(3 citation statements)

References 59 publications

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“…219 Through a structure-based in silico study, Kumar et al found that withanolide B is a potent and selective human nNOS inhibitor with the potential to act as an oral neurotherapeutic agent against neurological disorders. 220 In addition, Kumar et al reported that withanolide M might be a potent neurotherapeutic agent to combat neurological disorders mediated by nNOS and iNOS activation. 221 To identify new potential therapeutic targets of withanolide A for neurodegenerative diseases, Crane et al designed and synthesized molecular probes and found the glucocorticoid receptor (GR) as a potential target.…”

Section: Biological Activities and Mechanismsmentioning

confidence: 99%

Natural withanolides, an update

et al. 2022

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Section: Biological Activities and Mechanismsmentioning

confidence: 99%

Natural withanolides, an update

et al. 2022

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“…The structures determined by the X-ray diffraction method at a resolution of 1.50 Å and 2.01 Å, respectively, have been previously reported [52,56]. Molecular docking preparation and simulation were performed using UCSF Chimera Version 1.14 and AutoDock 4.2 [57][58][59][60]. UCSF Chimera was loaded with the structure of FAD-containing ferredoxin-NADP reductase and type III effector XopAI for molecular docking preparation.…”

Section: Molecular Docking Studymentioning

confidence: 99%

Delivery of Apoplastic Extracellular Vesicles Encapsulating Green-Synthesized Silver Nanoparticles to Treat Citrus Canker

et al. 2023

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The citrus canker pathogen Xanthomonas axonopodis has caused severe damage to citrus crops worldwide, resulting in significant economic losses for the citrus industry. To address this, a green synthesis method was used to develop silver nanoparticles with the leaf extract of Phyllanthus niruri (GS-AgNP-LEPN). This method replaces the need for toxic reagents, as the LEPN acts as a reducing and capping agent. To further enhance their effectiveness, the GS-AgNP-LEPN were encapsulated in extracellular vesicles (EVs), nanovesicles with a diameter of approximately 30–1000 nm naturally released from different sources, including plant and mammalian cells, and found in the apoplastic fluid (APF) of leaves. When compared to a regular antibiotic (ampicillin), the delivery of APF-EV-GS-AgNP-LEPN and GS-AgNP-LEPN to X. axonopodis pv. was shown to have more significant antimicrobial activity. Our analysis showed the presence of phyllanthin and nirurinetin in the LEPN and found evidence that both could be responsible for antimicrobial activity against X. axonopodis pv. Ferredoxin-NADP+ reductase (FAD-FNR) and the effector protein XopAI play a crucial role in the survival and virulence of X. axonopodis pv. Our molecular docking studies showed that nirurinetin could bind to FAD-FNR and XopAI with high binding energies (−10.32 kcal/mol and −6.13 kcal/mol, respectively) as compared to phyllanthin (−6.42 kcal/mol and −2.93 kcal/mol, respectively), which was also supported by the western blot experiment. We conclude that (a) the hybrid of APF-EV and GS-NP could be an effective treatment for citrus canker, and (b) it works via the nirurinetin-dependent inhibition of FAD-FNR and XopAI in X. axonopodis pv.

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“…The energy minimization of D4 receptor, phenothiazines derivatives (5a-d and 7) and antipsychotics were performed by UCSF Chimera according to Kumar et al[24]. The docking simulation was performed according to Kumar et al[25,26]. Briefly, a grid box, which comprises the entire binding pocket of D4 receptor including orthosteric binding pocket (OBP) and extended binding pocket (EBP) was generated that provides enough space for rotational and translational walk to the ligands.…”

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Substituted phenothiazines: synthesis and in silico evaluation of D4 dopamine receptor inhibition

Kumar

Shukla

2020

SN Appl. Sci.

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In the present paper we describe synthesis and molecular docking simulation of substituted phenothiazines. Halonitrobenzenes on reaction with thiols give 2-amino-2′-nitrodiphenylsulphides which on formylation with 90% formic acid yield 2-formamido-2′-nitrodiphenyl sulfides. This compound undergoes Smiles rearrangement to provide phenothiazines. To evaluate the antipsychotic property of the synthesized phenothiazines derivatives (5a-d and 7), molecular docking simulation study were performed into the binding pocket of D4 dopamine receptor. These compounds have shown acceptable binding affinity with the binding pocket of the D4 dopamine receptor similar to known inhibitors. Whereas, compound 7 has displayed higher affinity for D4 dopamine receptor compared to D3 and D2 receptors. All compounds interacted with critical residues for the inhibition of D4 dopamine receptor and hence can be developed as potent antipsychotic drugs.

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Withania somniferaphytochemicals confer neuroprotection by selective inhibition of nNos: Anin silicostudy to search potent and selective inhibitors for human nNOS

Cited by 15 publications

References 59 publications

Natural withanolides, an update

Natural withanolides, an update

Delivery of Apoplastic Extracellular Vesicles Encapsulating Green-Synthesized Silver Nanoparticles to Treat Citrus Canker

Substituted phenothiazines: synthesis and in silico evaluation of D4 dopamine receptor inhibition

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