Zobrazeno 1 - 10
of 110
pro vyhledávání: '"Shashidhar N, Rao"'
Publikováno v:
Proteins: Structure, Function, and Bioinformatics. 85:979-1001
We have presented an extensive analysis of the peptide backbone dihedral angles in the PDB structures and computed experimental Ramachandran plots for their distributions seen under a various constraints on X-ray resolution, representativeness at dif
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::f4aeec967dca73cf8929d0a454c2976e
https://doi.org/10.1002/prot.25266
https://doi.org/10.1002/prot.25266
Autor:
Shashidhar N. Rao, Andrei Maiseyeu, Premkumar Jayaraj, Rekha Durairaj, Sampath Parthasarathy, Sanjay Rajagopalan, Rajagopal Desikan, Chandrakala Aluganti Narasimhulu
Publikováno v:
Future Med Chem
Aim: To evaluate new chemical entities, based on ferulic acid scaffolds, as reversible myeloperoxidase inhibitors (MPOI). Methodology & results: In silico docking studies are performed with MPO protein as a target for several ferulic acid analogs fol
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::686d8a2b40aeaec2f7e1f9f1397d3d41
https://europepmc.org/articles/PMC7333589/
https://europepmc.org/articles/PMC7333589/
Publikováno v:
Journal of Molecular Structure. 1108:352-369
Factor XIa inhibitors have been identified to have potential as anticoagulants with robust efficacy and low bleeding risks. In light of their significance and the availability of their 3-D X-ray data in the PDB, we present molecular docking studies c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::956b391f299f1b12e6aaae0f7f012eaa
https://doi.org/10.1016/j.molstruc.2015.11.029
https://doi.org/10.1016/j.molstruc.2015.11.029
Publikováno v:
Bioorganic & Medicinal Chemistry Letters. 23:6667-6672
The performance of several structure-based design (SBD) approaches in predicting the binding affinity of diverse small molecule inhibitors co-crystallized to human renin was assessed to ascertain the modeling tool and method of choice required when d
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f52f88643fe1ae62d9794b342fa869e8
https://doi.org/10.1016/j.bmcl.2013.10.044
https://doi.org/10.1016/j.bmcl.2013.10.044
Publikováno v:
Journal of Molecular Structure. 1042:86-103
We present molecular docking and 3-D QSAR studies on a series of tetrahydropyrimid-2-one HIV-1 protease inhibitors whose binding affinities to the enzyme span nearly 6 orders of magnitude. The docking investigations have been carried out with Surflex
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::22404734bb5a5b2cd252f8d94a5b06e9
https://doi.org/10.1016/j.molstruc.2013.03.022
https://doi.org/10.1016/j.molstruc.2013.03.022
Publikováno v:
Proteins. 85(6)
We have presented an extensive analysis of the peptide backbone dihedral angles in the PDB structures and computed experimental Ramachandran plots for their distributions seen under a various constraints on X-ray resolution, representativeness at dif
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::c03a8546814060a98ef3bbd3ac8f157e
https://pubmed.ncbi.nlm.nih.gov/28168743
https://pubmed.ncbi.nlm.nih.gov/28168743
Autor:
Rajendra Kristam, Shashidhar N. Rao, Anne Sudha D’Cruz, Vellarkad N. Viswanadhan, Vijayalakshmi Mahadevan
Publikováno v:
Journal of molecular graphicsmodelling. 72
Transient Receptor Potential Vanilloid, member 1 (TRPV1), is a non-selective cation channel belonging to the transient receptor potential (TRP) family of ion channels. It occurs in the peripheral and central nervous system, activated by a variety of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9692e3638ebb7c957256a7ebd37e4772
https://pubmed.ncbi.nlm.nih.gov/28092830
https://pubmed.ncbi.nlm.nih.gov/28092830
Publikováno v:
Bioorganic & Medicinal Chemistry. 20:851-858
A new integrated computational workflow that couples the strength of the molecular overlay methods to achieve rapid and automated alignments along with 3D-QSAR techniques like CoMFA® and CoMSIA for quantitative binding affinity prediction is present
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::75c1cadc2087f26491c87949b8459f20
https://doi.org/10.1016/j.bmc.2011.11.063
https://doi.org/10.1016/j.bmc.2011.11.063
Autor:
Shashidhar N. Rao, Wolfgang Voelter, Raed A. Al-Qawasmeh, Marco F. Schmidt, Salim S. Sabri, Amal Al-Aboudi, Taleb H. Al-Tel
Publikováno v:
Journal of Medicinal Chemistry. 52:6484-6488
We have identified small-molecule dibenzazepine inhibitors of beta-secretase (BACE1). These BACE1 inhibitors possess two key salient features. The first is a seven-membered heterocyclic ring fused to two aromatic rings representing the P3-P2 residues
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::955c7c5d0c435f6f49733278aeb98a82
https://doi.org/10.1021/jm9008482
https://doi.org/10.1021/jm9008482
Autor:
Shashidhar N. Rao, Kalyanaraman Ramnarayan, Vitukudi Narayanaiyengar Balaji, Salvatore Profeta, Ming Fai Chan
Publikováno v:
International Journal of Peptide and Protein Research. 45:366-376
As a part of the development of conformational guidelines for the design of metabolically altered peptidomimetics, we present conformational energy calculations on model dipeptide compounds with glycine (Gly), L-alanine (Ala), alpha-aminoisobutyric a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6e7aa86012e81d9e24298363eca56e63
https://doi.org/10.1111/j.1399-3011.1995.tb01050.x
https://doi.org/10.1111/j.1399-3011.1995.tb01050.x