Docking analysis
HOMOLOGY MODELING AND IN SILICO DOCKING ANALYSIS OF HUMAN MITOCHONDRIAL THYMIDINE KINASE 2 USING GRID BASED LIGAND DOCKING WITH ENERGETICS
... residues. Docking analysis was carried out against the ligands selected from the dThd and thiourea derivatives, out of which 6, 8F, 8G, 8H, and 14B ligands had significant interacting poses with target ...
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Molecular docking analysis of anticancerous interactions of salinomycin
... detailed analysis were performed with AutoDock ...The docking results were interpreted using PyMol and LigPlot+ ...molecular docking analysis study concludes that, the mode of action of ...
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CoMFA, CoMSIA, HQSAR and molecular docking analysis of ionone-based chalcone derivatives as antiprostate cancer activity
... molecular docking analysis was carried out using the Surflex Dock in Sybyl X ...molecular docking and predicted binding mode of AR antagonists in the antagonistic model [15] ...
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In silico docking analysis of Janus kinase enzymes and phytochemicals
... of docking analysis suggested that the curcumin had a strong binding affinity towards all the three Janus kinases (JAK 1, JAK2 and JAK3) (Table ...in docking analysis for all three types of ...
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Gc-Ms Analysis And In Silico Docking Analysis Of Extracts Of Acacia Torta Craib
... 2016). Docking is more useful especially in drug discovery for the pharma companies as it helps to screen the drugs against a particular disease or pathological ...conditions. Docking done for screening of ...
5
Biofilm-Associated Agr and Sar Quorum Sensing Systems of Methicillin-Resistant Staphylococcus Aureus are Inhibited by Fruit Extracts of Illicium Verum
... vitro analysis of biofilm inhibition assay was performed using crystal violet staining assay, swarming motility, light microscopy and growth curve ...microscopy analysis confirmed the antibiofilm activity ...
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IN SILICO MOLECULAR DOCKING STUDIES OF SOME ISOLATED COMPOUNDS FROM PISTIA STRATIOTES FOR Α AMYLASE INHIBITORY ACTIVITY
... Molecular docking analysis: The crystal structures were refined by removing water molecules and repeating ...The docking studies revealed that the van der Waals, electrostatic, and desolvation ...
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Insilico Molecular Docking of Some Isolated Selected Compounds of Phoenix Sylvestris (L.) for Analgesic Activity
... molecular docking [26]. Virtual screening utilizes docking and scoring of each compound from a ...of docking to an X-ray crystallographic structure [27]. Grid-based docking study was used to ...
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Exploration of bioflavonoids targeting dengue virus NS5 RNA-dependent RNA polymerase: In silico molecular docking approach
... molecular docking analysis strongly suggested that the lead phytocomponents such as apigenin, hesperidin, and kaempferol reveal potential RdRp inhibition as ascertained by its interaction with core active ...
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Journal of Applied Pharmaceutical Science
... utilizes docking and scoring of each compound from a dataset and the technique used is based on predicting the binding modes and binding affinities of each compound in the dataset by means of docking to an ...
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A Structure Based Drug Designing of Bioactive Compounds of Gracilaria edulis against Virulent Bacterial Enzyme Aureolysin
... The bioactive compounds of Gracilaria edulis were determined by using Gas Chromatography Mass spectroscopy. The drug compounds were screened for analyzing the inhibition potential against the virulent bacterial enzyme. ...
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INSILICO SCREENING OF BENZENE SULFONAMIDE DERTIVATIVES FOR TREATMENT OF DIABETES MELLITUS
... molecular docking and docking analysis was performed using molegro software which were used to predict and understand between alpha amylase inhibitors and six benzene sulphonamide ...
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IN SILICO DOCKING STUDIES OF PHYTO LIGANDS AGAINST E COLI PBP3: APPROACH TOWARDS NOVEL ANTIBACTERIAL THERAPEUTIC AGENT
... ABSTRACT: Emergence of antibiotic resistance has become a serious problem worldwide. The extensive and uncontrolled use of antibiotics increases the number of multi drug resistant (MDR) bacterial strains. The major ...
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COMPUTATIONAL EVALUATION OF SPIROISOXAZOLINES AS INHIBITOR OF AChe
... Docking analysis was performed by PyRx virtual screening software using Autodock 4. The binding energies calculated are as shown in Table 2. The spiroisoxazolines derivatives 2 and 5 showed significant ...
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Calculating an optimal box size for ligand docking and virtual screening against experimental and predicted binding pockets
... molecular docking has profound applications in drug design, ...systematic docking of a large number of drug candidates into target proteins to detect those molecules having a high binding ...molecular ...
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Structural analysis of hiv 2 reverse transcriptase and its docking with phytochemicals
... Various docking parameters like torsion angles in the ligand were calculated and grid parameters were set to define the region for 2D structures were then converted to 3D structures using openbabel ...the ...
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Ofatumumab Monoclonal Antibody Affinity Maturation Through in silico Modeling
... The results of docking with HEX8.0 software for both normal and mutant antibodies suggest that designed mutations have improved the binding and energy properties to the antigens in mutated antibodies compared to ...
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In silico study to breaking mystery of bioluminescence protein structure of bacterial luciferase and firefly luciferase
... Molecular docking for both enzymes was carried out using iGEMDOCK software with different substrates (Flavin mononucleotide, D-luciferin, L-luciferin, Vargulin, Coelectrazine, Dinoflagellate luciferin, Latia ...
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Structure Guided Modeling and Binding Studies of GABAA Receptor Subunit Beta 3
... The docking method used in this study is LigandFit in Discovery Studio software and the binding site of the proteins were identified by Eraser algorithm from the receptor site parameter of the ...perform ...
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PHYTOCHEMICAL, SPECTRAL AND MOLECULAR DOCKING STUDIES ON N, N [3 HYDROXY 5 METHYL PHENYL] OXAMIDE FROM PEGANUM HARMALA SEEDS
... Docking simulation of isolated compound into HIV Protease resulted in the formation of only two hydrogen bond interactions with bond distance of (2.04Å, 1.66Å) and it was observed that side chain hydrogen atom of ...
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