Biomolecular Modelling

School of Biomedical Sciences

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Publications

Oxazolidinone 2-thiones: A molecular modelling study.

Neha Gandhi, Brijesh Kumar Srivastava, Vidya Lohray and B B Lohray Tetrahedron Letters, 2004, 45, 6269-6272.

 

3D QSAR studies of N-4-arylacryloylpiperazin-1-yl-phenyl-oxazolidinones: A novel class of antibacterial agents.

B B Lohray, Neha Gandhi, Brijesh Kumar Srivastava and Vidya Lohray Bioorganic and Medicinal Chemistry Letters, 2006, 16, 3817-3823.

 

3D QSAR of oxazolidinone: Can we predict?

Neha Gandhi  ARKIVOC, 2006, (xvi) 109-121.

 

Diaryl Dihydropyrazole-3-Carboxamides as Potent CB1 Receptor Antagonist: Synthesis, Biological Evaluation and Molecular Modeling in the Homology Model

Brijesh Kumar Srivastava, Mukul R. Jain, Saurin Raval, Amit Joharapurkar, Jayendra Z. Patel, Preeti Raval, Archana Gite, Rina C. Soni, Amitgiri Goswami, Manish Solanki, Bhupendra Mishra, Harilal Patel, Nisha Sadhwani, Neha Gandhi and Pankaj R. Patel Journal of Medicinal Chemistry, 2007, 50, 5951-5966.

 

Extracellular Domains of Platelet Endothelial Cell Adhesion Molecule (PECAM-1) and its Interactions with Glycosaminoglycans I: Molecular Modeling Studies

Neha S. Gandhi, Deirdre R. Coombe and Ricardo L. Mancera Biochemistry, 2008, 47, 4851 – 4862.

 

Platelet Endothelial Cell Adhesion Molecule (PECAM-1) and its Interactions with Glycosaminoglycans II : Biochemical Analyses

Deirdre R. Coombe, Sandra S. Stevenson, Beverley F. Kinnear, Neha S. Gandhi, Ricardo L. Mancera, Ronald I.W. Osmond and Warren C. Kett Biochemistry 2008, 4863 – 4875.

 

Characterisation of sequence and structural features of the Candida krusei enolase Neha Gandhi, Kathy Young, John Warmington and Ricardo Mancera, 2008 (submitted to In Silico Biology).

 

Computational approaches for the prediction of the structure and interaction of coiled-coil peptides.

Neha Gandhi and Ricardo Mancera, 2008 (accepted in Current Bioinformatics).

 

Facile Synthesis and Ex-vivo Screening of 3-Sulfonamide derivative of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxylic acid piperidin-1-ylamide (SR141716) a Potent CB1 Receptor Antagonist

Brijesh Kumar Srivastava, Rina Sonia, Jayendra Z Patel, Satadru Jha, Neha Gandhi, Vishwanath Pawar, Mukul R. Jain and Pankaj R. Patel, 2008 (accepted in Bioorganic Medicinal Chemistry Letters).

 

Design, Molecular Modelling and Synthesis of Novel 3-Hydroxy-Cyclobut-3-ene-1,2-dione derivatives as Thyroid Hormone Receptor b (TR-b)  selective Ligands

Saurin Raval, Preeti Raval, Debdutta Bandyopadhyay, Krunal Soni, Digambar Yevale, Digvijay Jogiya, Honey Modi, Neha Gandhi, Amit Joharapurkar, Mukul R. Jain and Pankaj R. Patel, 2008 (accepted in Bioorganic Medicinal Chemistry Letters).

 

Comparative structural bioinformatics analysis of insulin receptor family ecto-domain.

Miguel E. Renteria, Neha Gandhi, Erik Helmerhorst and Ricardo Mancera, 2008 (submitted for publication to PloS ONE).

 

Free energy of binding of heparin fragments to the PECAM-1 receptor.

Neha Gandhi and Ricardo Mancera, 2008 (manuscript in preparation).

 

Glycosaminoglycans: A comprehensive review.

Neha Gandhi and Ricardo Mancera, 2008 (manuscript in preparation).

 

 

Molecular modelling study: Antibacterial Perspective.

Neha Gandhi and Brijesh Kumar Srivastava, 2^nd International RBF symposium, 2005.

 

Molecular modelling of the structure of human PECAM-1 and its interactions with glycosaminoglycans.

Neha Gandhi, Deirdre Coombe and Ricardo Mancera, Asia Pacific molecular modelling society, MM-2007.

 

Molecular Modelling of the PECAM-1 Receptor and its Interactions with Glycosaminoglycans.

Neha Gandhi, Deirdre Coombe and Ricardo Mancera, Bioinfosummer, 2007. Awarded ICE-EM travel scholarship and Hillary Booth prize for the best poster.

Publications & Posters