ChemDraw Ultra 9.0.  CambridgeSoft, 100 CambridgePark Drive, Cambridge, MA 02140. www. cambridgesoft.com. See Web site for pricing options.

Cousins, Kimberley

doi:10.1021/ja0410237

Cited by 93 publications

(52 citation statements)

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“…This report may be consistent with our findings, considering that the lipidic membrane reconfiguration caused by this type of quinones may affect the initial interaction virus-cellular receptor, and the subsequent viral entry to the host cell. Indeed, on the basis of the predicted logP (clogP) values 3.47 (6.487), and the low tPSA (total Polar Surface Area) value of 44.6 estimated through the ChemDraw algorithms [40] for NQ 4 , its membrane affinity appears fairly supported. However, additional experiments are necessary to confirm or refuse this mechanistic hypothesis.…”

Section: Resultsmentioning

confidence: 99%

Anti-Herpetic, Anti-Dengue and Antineoplastic Activities of Simple and Heterocycle-Fused Derivatives of Terpenyl-1,4-Naphthoquinone and 1,4-Anthraquinone

et al. 2019

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Quinones are secondary metabolites of higher plants associated with many biological activities, including antiviral effects and cytotoxicity. In this study, the anti-herpetic and anti-dengue evaluation of 27 terpenyl-1,4-naphthoquinone (NQ), 1,4-anthraquinone (AQ) and heterocycle-fused quinone (HetQ) derivatives was done in vitro against Human Herpesvirus (HHV) type 1 and 2, and Dengue virus serotype 2 (DENV-2). The cytotoxicity on HeLa and Jurkat tumor cell lines was also tested. Using plaque forming unit assays, cell viability assays and molecular docking, we found that NQ 4 was the best antiviral compound, while AQ 11 was the most active and selective molecule on the tested tumor cells. NQ 4 showed a fair antiviral activity against Herpesviruses (EC50: <0.4 µg/mL, <1.28 µM) and DENV-2 (1.6 µg/mL, 5.1 µM) on pre-infective stages. Additionally, NQ 4 disrupted the viral attachment of HHV-1 to Vero cells (EC50: 0.12 µg/mL, 0.38 µM) with a very high selectivity index (SI = 1728). The in silico analysis predicted that this quinone could bind to the prefusion form of the E glycoprotein of DENV-2. These findings demonstrate that NQ 4 is a potent and highly selective antiviral compound, while suggesting its ability to prevent Herpes and Dengue infections. Additionally, AQ 11 can be considered of interest as a leader for the design of new anticancer agents.

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Section: Resultsmentioning

confidence: 99%

Anti-Herpetic, Anti-Dengue and Antineoplastic Activities of Simple and Heterocycle-Fused Derivatives of Terpenyl-1,4-Naphthoquinone and 1,4-Anthraquinone

et al. 2019

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“…Dell computer system, with processor properties of Intel ® Core i3-6100U CPU Dual@2.30GHz, 12 GB (RAM) was used to carry out this computational study. The software packages installed include Chemdraw Ultra software V. 12.0.2 [7], Spartan'14 V 1.1.2 [8] developed by Wavefunction Inc., Molegro Virtual Docker [9] and Discovery Studio Visualizer V. 16.1 [10].…”

Section: Computer Hardware and Softwarementioning

confidence: 99%

Virtual molecular docking study of some novel carboxamide series as new anti-tubercular agents

et al. 2020

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A virtual docking simulation study was performed on thirty-five newly discovered compounds of N-(2-phenoxy) ethyl imidazo[1,2-a] pyridine-3-carboxamide (IPA), to explore their theoretical binding energy and pose with the active sites of the Mycobacterium tuberculosis target (DNA gyrase). The chemical structures of the compounds were drawn correctly with ChemDraw Ultra software, and then geometrically optimized at DFT level of theory with Spartan 14 software package. Consequently, the docking analysis was carried out using Molegro Virtual Docker (MVD). Five complexes (Complex 5, 24, 25, 33 and 35) with high binding energy were selected to examine their binding pose with the active sites of the protein. The docking results suggested a good MolDock score (≥ -90 kcal/mol) and Protein-Ligand ANT System (PLANTS) score (≥ -60 kcal/mol) which depicted that the compounds can efficiently bind with the active sites of the target. However, compound 5 has the best binding pose with the MolDock score of -140.476 kcal/mol which formed three hydrogen bond interactions with the Gln 538, Ala 531, and Ala 533 amino acid residues. This research gives a firsthand theoretical knowledge to improve the binding efficiency of these compounds with the target.

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“…We, therefore, present here a QSAR study selected anti HBV compounds [16]. Different software such as ChemDraw [17], HyperChem [18], AutoDock [13] and VMD [14] were selected and used to get the results.…”

Section: Figure 1 Drug Designing Schemementioning

confidence: 99%

In silico Molecular Docking and Design of Anti-Hepatitis B Drugs

Arooj¹

2012

IOSJPBS

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ChemDraw Ultra 9.0. CambridgeSoft, 100 CambridgePark Drive, Cambridge, MA 02140. www. cambridgesoft.com. See Web site for pricing options.

Cited by 93 publications

References 0 publications

Anti-Herpetic, Anti-Dengue and Antineoplastic Activities of Simple and Heterocycle-Fused Derivatives of Terpenyl-1,4-Naphthoquinone and 1,4-Anthraquinone

Anti-Herpetic, Anti-Dengue and Antineoplastic Activities of Simple and Heterocycle-Fused Derivatives of Terpenyl-1,4-Naphthoquinone and 1,4-Anthraquinone

Virtual molecular docking study of some novel carboxamide series as new anti-tubercular agents

In silico Molecular Docking and Design of Anti-Hepatitis B Drugs

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