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Molecular docking studies
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This study is based on network pharmacology and molecular docking technology to predict the possible target of PSP treatment of breast cancer, and use experiments to verify the effect and mechanism of PSP on breast cancer.
14p
vikoch
27-06-2024
1
1
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The wave function regards like localized orbital locator, electron localized function, average localized ionization energy and non-covalent interaction are also examined as a means of theoretical evidence of the titled compound. The NBO calculations probe the intermolecular and intramolecular movement of charges, and additionally the molecule's stability. The ADMET properties are also considered for the compound with the assistance of Swiss ADMET online tool.
17p
dianmotminh02
03-05-2024
1
1
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In this research paper we report the detailed synthesis, spectral (1H-NMR, FT-IR, and UV-Vis), crystal structure determination, DFT studies, and molecular modeling of 4-amino-3-mercapto-5-methyl-1,2,4-triazole (L2) Schiff base ligand and its complexes of cadmium as suitable bioactive agents for the treatment of malaria. From the spectroscopic results, the synthesized Schiff base has potentialtridentate coordination with themetal ion via hydroxy naphthalinic-O, azomethine-N and sulphur atom of the thione group.
17p
dianmotminh02
03-05-2024
2
1
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In this study, two derivatives of hydrazineylidene-3-oxopropanal: chlorophenyl (CPHO) and Nitrophenyl (NPHO) substituted hydrazineylidene compounds were synthesized, spectroscopically characterized using (FT-IR, UV, and NMR), and theoretically modelled as a potential drug for the treatment of antiviral hepatitis (HBV and HCV) using insillico molecular docking approach.
17p
dianmotminh02
03-05-2024
3
1
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Syzygium boisianum (Gagnep.) Merr. & L.M.Perry, locally named Tram bois, is widely distributed in primary or secondary forests of Vietnam, Thailand, and China. [6] For the first time, the current report provides information on chemical compositions in essential oil of S. boisianum leaves, collected from the northern part of central Vietnam. The obtained oil was also used to assess its antibacterial effects. The biological potential is highlighted by the molecular docking study.
6p
dianmotminh02
03-05-2024
4
1
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The winged-helix domain within the N-terminus of human MUS81 has been considered as potential target for drug development since the inhibition of this protein might significantly enhance the sensitivity of various cancer cells towards anticancer drugs. Nine cytotoxic triterpenoids previously purified from Helicteres hirsuta and Pterospermum truncatolobatum were selected for the docking experiment.
6p
dianmotminh02
03-05-2024
1
1
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This plant contains natural compounds such as iridoids, naphthalene glycosides, and especially anthraquinones and anthraquinone glycosides. [9,10] Several compositions of M. longissima stems and roots have been reported to inhibit the in vitro replication of the hepatitis B virus. [11,12] Thus, the search for TNF-α inhibitors from the M. longissima plant and their natural constituents, especially anthraquinone compounds, by molecular docking approaches is necessary for the discovery of potential drug candidates for inflammation-mediated diseases.
7p
dianmotminh02
03-05-2024
5
1
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The melting points of the complexes were >350oC, indicating high thermal stability. Cu-Zn-containing complex showed the least binding energy against the three proteins. The bioactivity scores of the complexes were between -0.50 and 0.0. Against A549 Cu-Zn, Co-Zn and Fe-Zn containing complexes showed potential activity. Against MCF-7, Fe-Cu containing complex had IC50 of 53.5 whereas Co-Zn containing complex was active against HepG2. Three complexes were active against S. aureus in the tested range.
18p
dianmotminh02
03-05-2024
2
1
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This study revealed that the major contributing descriptors of 2D QSAR studies are DeltaEpsilonB and DeltaPsiA and 3D QSAR model proves the steric as well as electrostatic effects determine the binding affinity for the drug development. The results of the current computational studies are useful for further designing novel chemical entities of anti-microbial agent.
19p
dianmotminh02
03-05-2024
4
2
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In silico screening of alkaloids as potential inhibitors of HER2 protein for breast cancer treatment
his study focused on finding alkaloid compounds collected from Chemfaces database that inhibit HER2 enzyme employing computational methods such as molecular docking and ADMET prediction. Out of 118 phytochemicals docked to the ATP binding site of the HER2 kinase domain, 10 alkaloid compounds exhibited higher binding affinity than the reference inhibitor and satisfied the Lipinski’s rule of five. All compounds have good pharmacokinetic properties.
10p
dianmotminh02
03-05-2024
3
2
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Epidermal growthfactor receptor(EGFR) and human epithelium receptor-2(HER2) are members of the epidermal growth factor receptor (EGFR/ErbB) family implicated in the development of many types of carcinoma. Zanthoxylum simulans Hance has the effect of inhibiting growth and causing the death of many types of cancer cells. In this study, the molecular docking method and molecular dynamics simulations were used to evaluate the inhibition abilities of EGFR and HER2 receptors of 120 compounds in Zanthoxylum simulans Hance.
12p
dianmotminh02
03-05-2024
3
2
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Ebook "Targeting protein-protein interactions by small molecules" comprehensively reviews the state-of-the-art strategies developed for protein-protein interaction (PPI) inhibitors, and highlights the success stories in new drug discovery and development. Consisting of two parts with twelve chapters, it demonstrates the design strategies and case studies of small molecule PPI inhibitors. The first part discusses various discovery strategies for small molecule PPI inhibitors, such as high throughput screening, hot spot-based design, computational approaches, and fragment-based design.
332p
tracanhphuonghoa1007
22-04-2024
4
2
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In this study, we have collected 342 compounds derived from Vietnamese natural products and investigated their binding affinity to hIAPP1–37 peptide using molecular docking technique.
8p
vigojek
02-02-2024
1
0
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This study was designed to test the antiangiogenesis effect of Lyc and to explore the possible mechanisms. We performed cell experiments to confrm Lyc’s inhibitory effect on angiogenesis and employed sunitinib as a positive control. Moreover, the synergistic effect of Lyc and sunitinib was also explored.
13p
vimichaelfaraday
28-12-2023
4
3
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Nowadays, metabolic disorders such as dyslipidemia have become serious health problems in the modern world. The study aimed to explore potential plant-derived natural compounds as PPARα agonist agent for drug discovery of dyslipidemia.
12p
vikissinger
21-12-2023
8
1
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Protein Kinase C-epsilon (PKCε) is a member of the novel subfamily of PKCs (nPKCs) that plays a role in cancer development. Studies have revealed that its elevated expression levels are associated with cervical cancer.
15p
vioracle
29-09-2023
4
2
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The aspirin compound (AC) is commonly found to have a wide range of pharmacological activities. This study aimed to investigate the underlying mechanism of the anti-osteoporotic (anti-OP) activity of AC using network pharmacology and molecular docking approaches. First, AC targets were identified using the GeneCards database, and second, OP-related targets were mined using a combination of the GeneCards and DisGeNet databases.
14p
viberkshire
09-08-2023
3
2
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Cardiovascular diseases are one of the leading cause of mortality and morbidity worldwide. Although many efforts have been made in the drug discovery and development process through decades, the number of approved drugs has been declining.
12p
viberkshire
09-08-2023
3
2
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Cancer is one of the leading cause of death worldwide that cause a burden for the health system and economic of both developed and developing countries. Tubulin is a wellknown biochemical target in the field of cancer drug discovery. The inhibition of tubulinmicrotubule dynamics would result in the mitosis during cell division, thus, killing the cancerous cells.
10p
viannee
02-08-2023
5
3
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A molecular docking study of three natural acridones, namely citrusinine-I, 5-hydroxynoracronycin, and paratrimerin C on a target enzyme DNA polymerase μ (Pol μ), was performed. In addition, the hydrogen peroxide anion (HOO─ ), a model radical, and delavirdine, a synthetic drug, are used as ligands for docking on this target protein to investigate the activity of the selected compounds to protect Pol μ protein against their harmful effects.
7p
nhanchienthien
25-07-2023
3
2
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