In silico docking
In silico Docking Analysis of Active Biomolecules from Cissus quadrangularis L. against PPARG
... in silico docking study of bioactive phytoconstituents from Cissus quadrangularis ...The docking study was performed by using AutoDock ...Molecular Docking, PPAR- γ ...
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IN SILICO DOCKING ANALYSIS OF THE COMPOUNDS OF ORTHOSIPHON STAMINEUS FOR THE ANTICANCER ACTIVITY
... molecular docking studies and to analyse the ADME/T properties of the ...for docking on PTK6 (protein tyrosine kinase 6), Oncogene protein (H- Ras ...Glide docking uses the assumption of a rigid ...
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HOMOLOGY MODELING AND IN SILICO DOCKING ANALYSIS OF HUMAN MITOCHONDRIAL THYMIDINE KINASE 2 USING GRID BASED LIGAND DOCKING WITH ENERGETICS
... TK2 inhibitors was generated. Docking results showed that dThd analogs have good energy and comparable score as of Ligand 6. Ligand 14B has a best docking score (−9.05) and glide energy (−66.81) compared to ...
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In silico docking analysis of Janus kinase enzymes and phytochemicals
... Ruxolitinib, a small molecule JAK (JAK1 and JAK2) inhibitor, is frequently prescribed to treat patients with myelofibroses to reduce inflammatory symptoms. A long term clinical study using this drug in myelofibroses ...
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In Silico Docking of Phaleria Macrocarpa Bark Compounds Through Inflammation Pathway and its Cytotoxic Activities Against HCT116 Cell Line
... We described Phaleria macrocarpa for in silico and in vitro cytotoxic activities against HCT116 cell line. Compounds that contained in bark extract, showed good activity as inhibitor for inflammation protein. From ...
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COMPARATIVE MOLECULAR DOCKING STUDIES AND STRUCTURAL PREDICTION OF PLANT COMPOUNDS ON LRRK2
... in silico docking was performedwith target protein LRRK2 with the following compounds theaflavin, baicalein, sesamol, tenuigenin, gastrodin, phloroglucinol and ...in silico docking was carried ...
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Antimicrobial studies of stem bark extract and their phytoconstituent from Semecarpus anacardium L.
... tamariscina has been used a therapeutic agent for human invasive fungi and antibacterial activity (Jung et al., 2006; Hwang et al., 2013). First time reporting the isolation of amentoflavone from stem bark of S. ...
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MOLECULAR DOCKING STUDIES OF PHYTOCONSTITUENTS IDENTIFIED IN CINNAMOMUM VERUM AND CORIANDRUM SATIVUM ON HMG CoA REDUCATSE – AN ENZYME TARGET FOR ANTIHYPERLIPIDEMIC ACTIVITY
... in-silico docking analysis of the phytoconstituents identified in two medicinal plants namely Cinnamomum verum (cinnamaldehyde, eugenol, cinnamyl acetate, caryophyllene and cinnamic acid) and Coriandrum ...
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... in silico docking studies of the more active antibacterials were carried out against the gyrase enzyme and found that 4k possessed significant hydrogen bonding and hydrophobic interactions which could also ...
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A stereospecific carboxyl esterase from Bacillus coagulans hosting nonlipase activity within a lipase like fold
... In silico docking studies on the BCE structure confirmed that IPG esters with small acyl chains (≤C6) were easily accommodated in the active site pocket, indicating that small conformational changes are ...
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Evaluation of antileishmanial potential of Gentiana kurroo Royle by in vitro and in silico methods
... in silico molecular docking ...in silico with five reported drug targets of ...In silico docking analysis of 13 phyto-constituents present in the roots of ...
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Molecular docking studies of (4Z, 12Z) cyclopentadeca 4, 12 dienone from Grewia hirsuta with some targets related to type 2 diabetes
... Molecular docking is an important computational tool to predict the plausible interactions between the drug and protein in a non-covalent ...in silico docking procedures have been carried out to ...
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EVALUATING THE ANTI-CANCER POTENTIAL OF LAUNAEA PROCUMBENS (ROXB.) BY COMPARATIVE MOLECULAR DOCKING ANALYSIS AGAINST ABL KINASES
... in-silico docking analysis of isolated flavonoid compound from Launaea procumbens on two most conserved domains SH3 and SH2 of each tyrosine protein kinase ABL 1 and ABL 2 in comparison with approved ...
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“In-Silico Design, Synthesis and Anti-Proliferative Evaluation of Acetidino-Quinazoline Derivatives” by Ayyappan Aravind, S Dhanya, India.
... Ligand docking jobs cannot be performed until the receptor grids have been ...Ligand Docking Panel is used to set up and run docking jobs using previously calculated receptor ...ligands. ...
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“In Silico Analysis of Compounds Characterized from Nymphaea stellata Flower with MUC1” by Lisina K.V, Eashwaran Murugesh, Shanmughavel Piramanayagam, India.
... ligand docking panel. Output file generated after ligand docking was ...lig1.pv.maegz. Docking method used in this study is Glide. Glide is a ligand docking program for predicting ...
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IN SILICO MOLECULAR DOCKING STUDIES OF SOME ISOLATED COMPOUNDS FROM PISTIA STRATIOTES FOR Α AMYLASE INHIBITORY ACTIVITY
... nucleic acids. Water molecules were removed from the protein 1PPI before the instigation of molecular docking. The protein structure was corrected by the utilization of alternate conformations and valence monitor ...
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Human immunodeficiency virus integrase inhibitors efficiently suppress feline immunodeficiency virus replication in vitroand provide a rationale to redesign antiretroviral treatment for feline AIDS
... Proposed binding mode of integrase strand transfer inhibitors (INSTIs) to FIV integrase. Panel A: A three-dimen- sional model of FIV-Pet IN catalytic core domain in complex with the transferred strand of viral DNA c. The ...
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ANTICANCER POTENTIAL OF ISOLATED PHYTOCHEMICALS FROM MACARANGA DENTICULATA AGAINST BREAST CANCER: IN SILICO MOLECULAR DOCKING APPROACH
... Glide docking analysis by Schrodinger suite v10.1. A wide range of docking score found during molecular ...the docking score - ...highest docking score shown in Table ...
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In Silicodocking of HIV 1 integrase inhibitors reveals a novel drug type acting on an enzyme/DNA reaction intermediate
... DNA. Docking simulations showed that the fitness of different compounds for the catalytic cavity of the IN/5CITEP complex significantly (P < ...The docking site of INSTIs appeared to overlap with a ...
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Molecular docking as a popular tool in drug design, an in silico travel
... During the last years, development was shifted to more realistic docking scenarios. CAPRI no longer offers so-called “bound” targets, where the structure of one or both of the partners is supplied in their bound ...
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