In-silico modelling and identification of a possible inhibitor of H1N1 virus

Seniya, Chandrabhan; Khan, Ghulam Jilani; Misra, Richa; Vyas, Vaibhav; Kaushik, S. K.

doi:10.1016/s2222-1808(14)60492-8

Cited by 7 publications

(7 citation statements)

References 39 publications

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“…Among 500 herbal lead compounds top 10 ligands were subsequently analyzed for binding pattern with AChE using AutoDock methods on the basis of binding energy score and further analyzed for possible molecular interactions with AChE using LigPlot program and visualized by Python Molecular Viewer (PyMol) ( Table 1 ) and as per our previous studies [ 33 ]. Cannabis plant's secondary metabolite C 28 H 34 N 2 O 6 (CID: 1990283) was found interacting with active site residue Phe288 of AChE through one hydrogen bond with 2.98 Å and nine hydrophobic interactions, obeying Lipinski's rule of five, having lowest minimum binding energy of −12.61 Kcal/Mol, log⁡⁡ P = 2.91, inhibition constant ( K i ) = 570.38 nM, and total intermolecular energy of −13.49 Kcal/Mol while second rank derivative (CID: 1991460) was interacting through two hydrogen bonds and eight hydrophobic interactions with active site residues Phe288 and Asp121, obeying Lipinski's Rule as well, having second lowest minimum energy of −11.18 Kcal/Mol, log⁡⁡ P value = 1.24, inhibition constant ( K i ) = 6.40 nM, and total intermolecular energy of −11.75 Kcal/Mol ( Figure 1 and Table 1 ).…”

Section: Resultsmentioning

confidence: 99%

Identification of Potential Herbal Inhibitor of Acetylcholinesterase Associated Alzheimer’s Disorders Using Molecular Docking and Molecular Dynamics Simulation

Seniya

Khan²,

Uchadia³

2014

Biochemistry Research International

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Cholinesterase inhibitors (ChE-Is) are the standard for the therapy of AD associated disorders and are the only class of approved drugs by the Food and Drug Administration (FDA). Additionally, acetylcholinesterase (AChE) is the target for many Alzheimer's dementia drugs which block the function of AChE but have some side effects. Therefore, in this paper, an attempt was made to elucidate cholinesterase inhibition potential of secondary metabolite from Cannabis plant which has negligible or no side effect. Molecular docking of 500 herbal compounds, against AChE, was performed using Autodock 4.2 as per the standard protocols. Molecular dynamics simulations have also been carried out to check stability of binding complex in water for 1000 ps. Our molecular docking and simulation have predicted high binding affinity of secondary metabolite (C28H34N2O6) to AChE. Further, molecular dynamics simulations for 1000 ps suggest that ligand interaction with the residues Asp72, Tyr70-121-334, and Phe288 of AChE, all of which fall under active site/subsite or binding pocket, might be critical for the inhibitory activity of AChE. This approach might be helpful to understand the selectivity of the given drug molecule in the treatment of Alzheimer's disease. The study provides evidence for consideration of C28H34N2O6 as a valuable small ligand molecule in treatment and prevention of AD associated disorders and further in vitro and in vivo investigations may prove its therapeutic potential.

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Section: Resultsmentioning

confidence: 99%

Identification of Potential Herbal Inhibitor of Acetylcholinesterase Associated Alzheimer’s Disorders Using Molecular Docking and Molecular Dynamics Simulation

Seniya

Khan²,

Uchadia³

2014

Biochemistry Research International

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“…Due to the importance of NA in virus distribution and its relatively preserved active site, it is an important target of drug design for control of influenza infections (10). Among previously developed drugs, oseltamivir, which targets NA, has been identified as the most effective, with an inhibitory effect on the N1, N2 and N9 subtypes (11,12).…”

Section: Introductionmentioning

confidence: 99%

Docking study of flavonoid derivatives as potent inhibitors of influenza H1N1 virus neuraminidase

et al. 2018

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Influenza type A is considered as a severe public health concern. The mechanism of drugs applied for the control of this virus depends on two surface glycoproteins with antigenic properties, namely hemagglutinin (HA) and neuraminidase (NA). HA aids the virus to penetrate cells in the early stage of infection and NA is an enzyme with the ability to break glycoside bonds, which enables virion spread through the host cell membrane. Since NA contains a relatively preserved active site, it has been an important target in drug design. Oseltamivir is a common drug used for the treatment of influenza infections, for which cases of resistance have recently been reported, giving rise to health concerns. Flavonoids are natural polyphenolic compounds with potential blocking effects in the neuraminidase active site. Based on their antiviral effect, the flavonoids quercetin, catechin, naringenin, luteolin, hispidulin, vitexin, chrysin and kaempferol were selected in the present study and compared alongside oseltamivir on molecular docking, binding energy and active site structure, in order to provide insight on the potential of these compounds as targeted drugs for the control and treatment of influenza type A. The molecular characterization of flavonoids with binding affinity was performed using AutoDock Vina software. The results indicated that these compounds may effectively block the NA active site. Therefore, these natural compounds derived from fruits have the potential for development into drugs for controlling influenza, which may aid overcome the clinical challenge of the H1N1 strain epidemic.

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“…This binding mode proved the hypothesis that the andrographolide derivatives bind to ACZ97474 with almost hydrophobic interactions and it should be the pre-organized shape binding between the rigid structure of andrographolide analogues and the binding pocket of ACZ97474. All the docking and interaction analysis were carried out as per our previous studies [32][33] .…”

Section: Resultsmentioning

confidence: 99%

Analyzing the interaction of a herbal compound Andrographolide from Andrographis paniculata as a folklore against swine flu (H1N1)

Seniya¹,

Shrivastava²,

Singh³

et al. 2014

Asian Pacific Journal of Tropical Disease

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In-silico modelling and identification of a possible inhibitor of H1N1 virus

Cited by 7 publications

References 39 publications

Identification of Potential Herbal Inhibitor of Acetylcholinesterase Associated Alzheimer’s Disorders Using Molecular Docking and Molecular Dynamics Simulation

Identification of Potential Herbal Inhibitor of Acetylcholinesterase Associated Alzheimer’s Disorders Using Molecular Docking and Molecular Dynamics Simulation

Docking study of flavonoid derivatives as potent inhibitors of influenza H1N1 virus neuraminidase

Analyzing the interaction of a herbal compound Andrographolide from Andrographis paniculata as a folklore against swine flu (H1N1)

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