Prediction of the structural and spectral properties and reactivity of the silicon analogs of cyclobutadiene C4-nSinH4 (n=0-4) by density functional theory computations

Nabati, Mehdi

doi:10.22631/chemm.2017.104875.1018

Cited by 2 publications

(2 citation statements)

References 11 publications

(24 reference statements)

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“…In the present study, we analyzed the exact molecular mechanisms involved in interaction of Esketamine with NMDA receptor subtypes N1, NR2A, NR2B and NR2D, using molecular docking methods and computational chemistry. Moreover, the pharmacokinetic and biological behavior of the titled drug was determined using SwissADME web tool [11][12][13][14]. mechanics.…”

Section: Introductionmentioning

confidence: 99%

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Molecular Modeling of the antagonist compound esketamine and its molecular docking study with non-competitive N-methyl-D-aspartate (NMDA) receptors NR1, NR2A, NR2B and NR2D

Nabati¹,

Bodaghi-Namileh²,

Sarshar

2019

Prog. Chem. Biochem. Res.

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The main purpose of the present article is reactivity and stability properties study of the antagonist compound esketamine and analyzing of its binding to the noncompetitive N-methyl-D-aspartate receptor subunits (NR1, NR2A, NR2B and NR2D). In first step, the molecular structure of esketamine was optimized using density functional theory (DFT) method at B3YP/6-311++G(d,p) level of theory. The reactivity and stability properties of the title medicinal compound were studied by global reactivity indices. The computational data showed the molecule is stable and has low tendency to interact with residues of the biomolecules like receptors and proteins. Secondly, the molecule binding to the receptors were analyzed by molegro virtual docker (MVD) program. Our computations indicated that the compound asserts its pharmacological effects mainly through interactions with NR2B receptors and the NR2B residues containing Gly [A] 128, His [A] 127, Gly [A] 264, Tyr [A] 282, Ser [A] 131, Asp [A] 265, Ser [A] 260 and Met [A] 132 are the main amino acids involved in the ligand-receptor complex formation.

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Section: Introductionmentioning

confidence: 99%

“…Also, the physicochemical properties study is done using an online web tool www.swissadme.ca. On the other hand, the analyses of the binding interactions between esketamine and N-methyl-D-aspartate receptors are carried out using molecular virtual docker (MVD) software [11][12][13][14][15][16][17][18].…”

Section: Introductionmentioning

confidence: 99%

Molecular Modeling of the antagonist compound esketamine and its molecular docking study with non-competitive N-methyl-D-aspartate (NMDA) receptors NR1, NR2A, NR2B and NR2D

Nabati¹,

Bodaghi-Namileh²,

Sarshar

2019

Prog. Chem. Biochem. Res.

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P53 long noncoding RNA regulatory network in cancer development

Aravindhan

Younus

Lafta

et al. 2021

Cell Biology International

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The protein p53 as a transcription factor with strong tumor-suppressive activities is known to trigger apoptosis via multiple pathways and is directly involved in the recognition of DNA damage and DNA repair processes. P53 alteration is now recognized as a common event in the pathogenesis of many types of human malignancies. Deregulation of tumor suppressor p53 pathways plays an important role in the activation of cell proliferation or inactivation of apoptotic cell death during carcinogenesis and tumor progression. Mounting evidence indicates that the p53 status of tumors and also the regulatory functions of p53 may be relevant to the long noncoding RNAs (lncRNA)-dependent gene regulation programs. Besides

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Prediction of the structural and spectral properties and reactivity of the silicon analogs of cyclobutadiene C4-nSinH4 (n=0-4) by density functional theory computations

Cited by 2 publications

References 11 publications

Molecular Modeling of the antagonist compound esketamine and its molecular docking study with non-competitive N-methyl-D-aspartate (NMDA) receptors NR1, NR2A, NR2B and NR2D

Molecular Modeling of the antagonist compound esketamine and its molecular docking study with non-competitive N-methyl-D-aspartate (NMDA) receptors NR1, NR2A, NR2B and NR2D

P53 long noncoding RNA regulatory network in cancer development

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