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| Registros recuperados: 25 | |
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| Varala Sravani; I Vani Priyadarshini; Amineni Umamaheswari. |
| The Leukocyte Immunoglobulin-like Receptors (LILRs) are a family of receptors that was broadly expressed on all leukocytes and have the ability to regulate their function. The increased levels of human LILRA3 in rheumatoid arthritis patients leads to stroke. In quest of designing novel inhibitors against LILRA3 an accurate homology model for the protein was based on crystal structures of 1GOX and 3P2T using Modeller 9V9. The use of multiple templates for structure prediction led us to propose a structure comprising all 439 amino acids of human LILRA3 for the first time. The best model was selected based on GA341 and DOPE score and further assessed through ProSA and PROCHECK. The validated structure was subjected to CASTp analysis ligand binding site... |
| Tipo: Presentation |
Palavras-chave: Bioinformatics; Plant Biology. |
| Ano: 2011 |
URL: http://precedings.nature.com/documents/6532/version/1 |
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| Harika Meduru; Dibyabhaba Pradhan; Manne Munikumar; Amineni Umamaheswari. |
| Human dual specificity mitogen-activated protein kinase kinase 4 (MAP2K4) is a direct activator of MAP kinases in response to various environmental stresses or mitogenic stimuli. Upon phosphorylation, MAP2K4 has been shown to activate MAPK8, MAPK9 and MAPK14/p38 but not MAPK1/ERK2 or MAPK3/ERK1. Over expression of MAP2K4 causes carcinogenic effects, such as ovarian cancer, colorectal cancer, prostate cancer and pancreatic cancer. Our present study was carried out to design a potent drug molecule against MAP2K4 to control over expression. As there is no experimentally determined structure for MAP2K4, the homology modeling technique of Modeller9v7 was implemented to generate a MAP2K4 3D model based on the co-crystal structure of MAP2K6 (PDB ID: 3FME) with... |
| Tipo: Poster |
Palavras-chave: Cancer; Pharmacology; Bioinformatics. |
| Ano: 2010 |
URL: http://precedings.nature.com/documents/5457/version/1 |
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| 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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| Vijayasree Potluri; Dibyabhaba Pradhan; Amineni Umamaheswari. |
| The Ras-dependent Raf/MEK/ERK signaling pathway is a major regulator of cell proliferation and survival. Hyper activation of the pathway is frequently observed in human malignancies as a result of aberrant activation of receptor tyrosine kinases or mutations in RAF (V600E). MEK1 is dual-specificity tyrosine/threonine protein kinases found in the pathway. The RAF mutation (present in 50% of melanomas) have been shown to be highly dependent on MEK1 activity and also MEK1 is the only acknowledged activator of ERK, making them attractive targets for therapeutic intervention. In view of its importance, identification of potent inhibitor against MEK1 may be valuable to design effective drugs against melanoma. Inhibitors for human MEK1 reported till dates have... |
| Tipo: Poster |
Palavras-chave: Cancer; Bioinformatics. |
| Ano: 2010 |
URL: http://precedings.nature.com/documents/4901/version/1 |
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| S Anjum Mobeen; Manne Munikumar; Amineni Umamaheswari. |
| Alzheimer’s disease (AD) is one of the most prominent neurodegenerative disorders, particularly in elder persons over 65 age. It is characterized by progressive cognitive deterioration together with declining activities. Amyloid precursor protein (APP) cleaves at A-beta (Aβ) peptide by rate limiting factor of Beta-site APP cleaving enzyme (BACE-1) in amyloidogenic pathway. Elevated level of BACE-1 leads to the accumulation of an insoluble form of Aβ peptides (Senile Plaques), an important hallmark in the pathogenesis of Alzheimer disease. Five published inhibitors of BACE-1, thiazolidinediones, rosiglitazone, pioglitazone, Sc7 and tartaric acid are available with poor pharmacological properties and intolerable side effects.... |
| Tipo: Poster |
Palavras-chave: Neuroscience; Bioinformatics. |
| Ano: 2012 |
URL: http://precedings.nature.com/documents/6964/version/1 |
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| Varala Sravani; S Rajitha Reddy; Amineni Umamaheswari. |
| CD5L (CD5 antigen -like) is a secreted glycoprotein that belongs to the SRCR (scavenger receptor cysteine rich) group B family of proteins that regulate leukocyte function. Over expression of human CD5L leads to Kawasaki disease and atherosclerosis. In the quest of designing novel inhibitors against CD5L, homology models for the protein were predicted based on crystal structures of 1BY2, 2OYA and 2OY3 as multiple templates using Modeller 9v9. The CD5L homology models were selected using GA341 score, DOPE score, PROCHECK and ProSA to select the best model. The selected CD5L model was analyzed using CASTp to locate the largest ligand binding pocket. Five known inhibitors of human CD5L were searched for structural analogs from Ligand.Info Meta database. The... |
| Tipo: Poster |
Palavras-chave: Bioinformatics. |
| Ano: 2011 |
URL: http://precedings.nature.com/documents/6586/version/1 |
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| Kanipakam Hema; Harika Meduru; Navya Pallapotu; Amineni Umamaheswari. |
| Human CK2α2 is an enzyme that belongs to the Serine/Threonine protein kinase family which is involved in signal transduction. Over expression of CK2α2 causes kidney cancer therefore, human CK2α2 has been identified as a drug target for the development of potential antagonists against cancer therapy. The existing human CK2α2 inhibitors in clinical practice are having side effects like fatigue, diarrhea, nausea, anorexia and vomiting. High-throughput virtual screening is one of the most common method used to identify lead compounds was implemented in the present study to identify potential inhibitors of human CK2α2. The co-crystal structure of human CK2α2 was retrieved from the protein data bank. A... |
| Tipo: Poster |
Palavras-chave: Bioinformatics. |
| Ano: 2012 |
URL: http://precedings.nature.com/documents/6958/version/1 |
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| Manne Mannekumar; Pasupuleti Sravana lakshmi; Ikkurthi Vani Priyadarshini; Dibyabhaba Pradhan; Amineni Umamaheswari. |
| Human Fyn tyrosine kinase, a Src-family enzyme plays a pivotal role in the integrin mediated cell signaling pathway and is known to interact with several molecular signals including FAK and paxillin that accounts for morphogenic transformation leading to cancer. The present study was aimed to design a persuasive inhibitor for Fyn kinase. The crystal structure was optimized and energy minimized applying OPLS2001 force field in Maestro v9.0. The inhibitor binding site residues such as LEU-17, GLY-18, ASN-19, VAL-25, ALA-37, LYS-39, GLU-54, THR-82, GLU-83, TYR-84, MET-85, GLY-88, ALA-134, ASN-135, LEU-137, and ASP-148 were located from the Fyn kinase co-crystal structure with staurosporine. Three published inhibitors (staurosporine, Rosmarinic acid and... |
| Tipo: Presentation |
Palavras-chave: Cancer; Pharmacology; Bioinformatics. |
| Ano: 2011 |
URL: http://precedings.nature.com/documents/6108/version/1 |
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| Kanipakam Hema; Sadnala Giribabu; Sandeep Swargam; Amineni Umamaheswari. |
| Human pancreatic ribonuclease (RNase1) is a small digestive and pyramidine specific enzyme secreted by the pancreas. RNase1 contributes in the regulation of extracellular RNA by hydrolyzing RNA phosphodiester bonds. High levels of RNase1 in cardiovascular disease patients project the enzyme as an attractive drug target. The known RNase1 inhibitors, citric acid and U1S were searched for structural analogs from Ligand.info database to compile 783 ligands. The ligands' 3D structures and their tautomeric states were generated using LigPrep. The 3424 prepared conformations were subjected to QikProp analysis and filtered based on Lipinski rule of five and zero reactive functional group. The 3376 conformations with good ADME (absorption, desorption,... |
| Tipo: Poster |
Palavras-chave: Cancer; Bioinformatics. |
| Ano: 2011 |
URL: http://precedings.nature.com/documents/6527/version/1 |
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| 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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| C Lakshmi Narayana Rao; LA Raziya Beevi; Amineni Umamaheswari. |
| Retinol binding proteins (RBPs) are transport proteins that act by solubilizing and protecting their labile ligands in aqueous spaces. In addition, RBPs have diverse and specific functions in regulating the disposition, metabolism and activities of retinoids. Elevated levels of retinol-binding protein 4 (RBP4) are observed in cardiovascular disease conditions, which prompts it as a potential drug target. Therefore, computational approach methods were implemented herein to design a novel inhibitor for RBP4. Crystal structure (2wq9) of RBP4 was retrieved and investigated to locate retinol binding site residues (Lys29, Pro32, Leu35, Phe36, Leu37, Phe45, Ala55, Ala57, Met73, Val74, Gly75, Met88, Try90, His104, Gln117, Arg121, Try133, Phe135, Phe137). Five... |
| Tipo: Poster |
Palavras-chave: Bioinformatics. |
| Ano: 2011 |
URL: http://precedings.nature.com/documents/6587/version/1 |
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| Kavali Roopesh; Manne Munikumar; Amineni Umamaheswari. |
| Cardiovascular disease is the major cause of disability and premature death throughout the world and contributes substantially to the escalating costs of health care. Insulin like growth factor binding protein 4 (IGFBP-4) mainly belongs to the family of IGFB protein. Over expression of IGFBP-4 leads to cardiovascular diseases namely stroke, acute myocardial infarction and heart failure. IGFBP-4 serves as an effective drug target against cardiovascular disease. Hence, ligand based virtual screening was persuaded in the present study to propose potential inhibitors of IGFBP-4. Two inhibitors (mainly from literature search) were selected to initiate high throughput virtual screening from small molecule databases namely, NCI, ChemBank, ChemPDB, AKos GmbH,... |
| Tipo: Presentation |
Palavras-chave: Cancer; Bioinformatics. |
| Ano: 2011 |
URL: http://precedings.nature.com/documents/6530/version/1 |
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| C Ramana; Manne Munikumar; Amineni Umamaheswari. |
| PIN1 is a member of the cis/trans peptidyl-prolyl isomerase family which plays critical roles in cell-cycle regulation. Over expression of PIN1 in endothelial cells causes cardiovascular disease. The present study has focused on computational analysis to identify the potential inhibitors for PIN1. The human PIN1 crystal structure was retrieved from the protein data bank and prepared using protein preparation wizard of Maestro v9.2. Fourteen PIN1 inhibitors reported in recent literature were acquired and searched for structural analogs using Ligand.Info tool. 5675 PIN1 inhibitor analogs yielded were converted to 3D structures using LigPrep with constraints of ADME evaluation and toxicity assessments. The 3D ligand dataset was docked to PIN1 through... |
| Tipo: Poster |
Palavras-chave: Bioinformatics. |
| Ano: 2011 |
URL: http://precedings.nature.com/documents/6604/version/1 |
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| Challa Lakshmi Narayana Rao; Dibyabhaba Pradhan; Amineni Umamaheswari. |
| CD59 is a potent inhibitor of the complement membrane attack complex (MAC) action that acts by binding to the C8 and C9 complements of the assembling MAC, thereby preventing incorporation of the multiple copies of C9 required for complete formation of the osmolytic pore. Human CD59 low expression leads to atherosclerosis. Therefore, computational approach methods were implemented herein to design novel activators for CD59. Crystal structure (PDB ID: 1CDR) of CD59 was investigated to locate N-acetyl glucosamine (NAG) active site residues (Leu1, Gln2, Val17, Asn18, Ser20, Ser21, Asp22 and Asp67). CD59 is known for its binding affinity towards NAG and Alpha-L-Fucose, hence, were explored against more than one million entries of Ligand.Info metadatabase to... |
| Tipo: Presentation |
Palavras-chave: Bioinformatics. |
| Ano: 2011 |
URL: http://precedings.nature.com/documents/6531/version/1 |
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| Durga Devi M; Dibyabhaba Pradhan; Manne Munikumar; Amineni Umamaheswari. |
| p38α, a non-receptor serine/threonine kinase, plays an essential role in cell proliferation, cell differentiation, apoptosis, production of cytokines such as IL1β and TNFα, senescence and tumorigenesis. Over expression of p38α enhances the production of cytokines, leading to inflammation causing cancers. Therefore, the protein p38α is selected as a target for the inhibition of progression of inflammatory cancers. SB203580, BIRB796, 2H-quinolizine-2-one, 7-alkyl-1,5-bis–aryl-pyrazolo pyridinones, aML3403, N-pyrimidyl amides, Fused pyrazoles, SD0006, 4-3-(4-fluoro phenyl )-1H-pyrazol-4-yl)pyridine are the nine published inhibitors for the p38α, but they show side effects like liver... |
| Tipo: Poster |
Palavras-chave: Cancer; Molecular Cell Biology; Bioinformatics. |
| Ano: 2010 |
URL: http://precedings.nature.com/documents/5456/version/1 |
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| Vani Priyadarshini; Dibyabhaba Pradhan; Manne Munikumar; Amineni Umamaheswari. |
| The incidence of infective endocarditis (IE) represents the fourth leading cause of life-threatening infectious disease with a yearly incidence of 15,000 to 20,000 new cases despite advances in antimicrobial therapy, development of better diagnostic and surgical techniques. The diverse group of causative microbes of IE is one of major obstacle towards development of effective antimicrobial drug. This has triggered exploration of common potential novel drug target from available whole genome sequences of predominant pathogens causing IE in SVIMS hospital through comparative subtractive genomic approach and metabolic pathway analysis. Streptococcus mitis is the most predominant IE pathogen in SVIMS hospital. Thymidylate kinase of Streptococcus mitis plays a... |
| Tipo: Poster |
Palavras-chave: Bioinformatics. |
| Ano: 2010 |
URL: http://precedings.nature.com/documents/5158/version/1 |
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| Kanipakam Hema; I Vani Priyadarshini; Amineni Umamaheswari. |
| IGFBP-2, the largest member of insulin-like growth factor binding proteins family, is under-expressed in hazardous cardiovascular diseases like obesity and type II diabetes mellitus, which upon aging leads to heart stroke. Therefore, IGFBP-2 has been proposed as a possible target for the development of novel leads for cardiovascular disease therapy. High-throughput virtual screening, one of the most common methods used to identify lead compounds was implemented here to identify potential IGFBP-2 activators. The NMR (nuclear magnetic resonance) structure of human IGFBP-2 was retrieved from the protein data bank. A 2D similarity search was performed for known IGFBP-2 activator TPA to acquire 383 structural analogs. The 3D structural conversion and multiple... |
| Tipo: Poster |
Palavras-chave: Bioinformatics. |
| Ano: 2011 |
URL: http://precedings.nature.com/documents/6570/version/1 |
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| Navya Pallapotu; Divya M; Kanipakam Hema; Amineni Umamaheswari. |
| Peroxisome proliferator-activated receptor (PPAR γ) acts as a key regulator on adipocyte differentiation and glucose homeostasis. PPAR γ has been implicated in the pathology of type 2 diabetes. As human PPAR γ activity is considered important in improving insulin sensitivity, in silico screening was carried out to find potent agonists for human PPAR γ protein. The co-crystal structure of PPAR γ, solved through X-Ray diffraction method was retrieved from the protein data bank. Four PPAR γ agonists selected from literature were submitted to subsequent 2D searching protocol using Ligand.Info, which yielded 1699 structural analogs. The PPAR γ co-crystal structure and ligand dataset were... |
| Tipo: Poster |
Palavras-chave: Bioinformatics. |
| Ano: 2012 |
URL: http://precedings.nature.com/documents/6957/version/1 |
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| Prasanna Kumar Guttala; Dibyabhaba Pradhan; Amineni Umamaheswari. |
| PIM3 belongs to a family of proto oncogenes that encode serine/threonine protein kinases in human. Pim-3 is involved in cell cycle progression, suppression of apoptosis and proliferation of human hepatoma cell lines. During normal cell cycle progression, Bcl-2 associated death promoter (BAD protein) inactivates Bcl-2 and Bcl-xL there by promoting apoptosis. However, phosphorylation of BAD protein by Pim-3 leaves Bcl-2 free to inhibit Bax-triggered apoptosis. Thus, designing inhibitors against Pim-3 would stop BAD phosphorylation, hence would be highly useful for development of novel means of cancer therapeutics. Computer aided drug designing approach was followed here to explore lead molecules targeting human Pim-3. For this, proteomic nature and phylogeny... |
| Tipo: Poster |
Palavras-chave: Cancer; Bioinformatics. |
| Ano: 2010 |
URL: http://precedings.nature.com/documents/4899/version/1 |
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| Natarajan Pradeep; Dibyabhaba Pradhan; Amineni Umamaheswari. |
| Oncogenic constitutive enzyme human p38γ is a serine/threonine protein kinase, activated through phosphorylation by environmental stress and pro-inflammatory cytokines responses. Breast cancer, hepatoma, colon cancer, atherosclerotic lesion (coronary artery lesion / hardening of artery), hypertension and inflammations are some of the diseases caused by human p38γ due to over expression. Over expression of the protein in turn induces anti-apoptosis and inflammatory responses, increased malignant transformation and cell differentiation. Thus, designing potent inhibitors against p38γ would be highly practicable for development of novel means of breast cancer therapeutics. Extensive preclinical data and proteomic analysis support... |
| Tipo: Poster |
Palavras-chave: Cancer; Bioinformatics. |
| Ano: 2010 |
URL: http://precedings.nature.com/documents/4904/version/1 |
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| Registros recuperados: 25 | |
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