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Identification of small molecule inhibitor of cyclophilin-A using high throughput virtual screening and molecular docking Studies Nature Precedings
Pallapotu Navya; I Vani Priyadarshini; Amineni Umamaheswari.
The inhibitors of cyclophilin A (CyPA) have drawn a great deal of attention due to their promising potential as small-molecule therapeutics for the treatment of cardiovascular diseases. This ultimately prompts to explore structural geometries of these inhibitors to obtain insights on next generation CyPA inhibitors through rational drug designing. Herein, 2D similarity search for the seven CyPA inhibitors was performed using Ligand.Info database. Small subsets of 2800 molecules from one million compounds were predicted to have activity against cardiovascular drug target CyPA. The binding strength of 2800 ligands with CyPA was assessed through molecular docking analysis using Schrödinger software 2011. The CyPA co-crystal structure and ligand...
Tipo: Presentation Palavras-chave: Cancer; Bioinformatics.
Ano: 2011 URL: http://precedings.nature.com/documents/6529/version/1
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In silico design of novel leads for inhibition of human beta-2-microglobulin Nature Precedings
Pallapotu Navya; Dibyabhaba Pradhan; Amineni Umamaheswari.
Human myotrophin is the smallest ankyrin repeat protein implicated as a factor to induce cardiac hypertrophy. Activation of myotrophin was observed during acute myocardial infarction (MI). In acute coronary syndrome (ACS) patients, myotrophin acts as a self-governing predictor of major adverse cardiac events (MACE). Therefore, human myotrophin serves as an effective drug target for discovery of new potential drugs. Recent human myotropin inhibitors have poor pharmacological properties leading to intolerable side effects. Hence, ligand based virtual screening protocol of CADD method was pursued in the present study to propose new class potential myotrophin inhibitors. Docking was done by using Schrödinger software suite 2010 (maestro v9.1), docked...
Tipo: Poster Palavras-chave: Bioinformatics.
Ano: 2011 URL: http://precedings.nature.com/documents/6569/version/1
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