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Structural Biology & Bio-Informatics Division

Dr. (Mrs.) Nanda Ghoshal

Emeritus Scientist
PhD, Calcutta University,1983
Contact:
nghoshal@iicb.res.in / Nanda.ghoshal@gmail.com

Current Research Interest

  • In-silico studies for rational drug design using QSAR, 3D-QSAR, and 4D QSAR studies including RI and RD QSAR studies.
  • Receptor Surface Modelling using 3D-QSAR and 4D-QSAR studies.
  • Molecular Modelling for Structure determination.
  • Docking and Ligand-Receptor Interaction Studies including MD simulation for Drug Designing
  • Virtual screening using structure based and ligand based pharmacophore generation.
  • Evolving novel methodologies for lead identification using integrated in-silico approaches.
Names of the group members including regular staff with designation and research fellows:
Fellow/RA Staff
  1. Mr.Prabu M (SRF- Direct) 
  2. Ms. Lakshmi Maganti (SRF - DBT project)
  3. Ms Indrani Bera (Senior Project Fellow)
  4. Mr.Payghan Pavan Vishnu (Senior Project Fellow)
 

List of important Publications:

  1. Lakshmi Maganti; OSDD Consortium, Nanda Ghoshal. 3D-QSAR studies and shape based virtual screening for identification of novel hits to inhibit MbtA in Mycobacterium tuberculosis. J Biomol Struct Dyn. 2014 Jan 13. [Epub ahead of print], DOI: 10.1080/07391102.2013.872052, PMID: 24417439
  2. P.  Bhattacharjee, S. Paul, M. Banerjee, D. Patra, P. Banerjee, N. Ghoshal, A. Bandyopadhyay, A.K. Giri. Functional compensation of glutathione S-transferase M1 (GSTM1) null by another GST superfamily member, GSTM2. Sci Rep. 2013;3:2704. doi: 10.1038/srep02704, PMID: 24048194
  3. Mandal S, Nelson VK, Mukhopadhyay S, Bandhopadhyay S, Maganti L, Ghoshal N, Sen G, Biswas T. 14-Deoxyandrographolide targets adenylate cyclase and prevents ethanol-induced liver injury through constitutive NOS dependent reduced redox signaling in rats.Food Chem Toxicol. 2013 Sep;59:236-48. doi: 10.1016/j.fct.2013.05.056. Epub 2013 Jun 10
  4. Lakshmi Maganti, Open Source Drug Discovery Consortium and Nanda Ghoshal,  Probing the Structure of Mycobacterium tuberculosis MbtA: Model Validation Using Molecular Dynamics Simulations and Docking Studies”,    J. Biomolecular Structure and Dynamics, 2013,  (published online on 25th March 2013),  http://dx.doi.org/10.1080/07391102.2012.762752 
  5. Subrata Debnath, Neeladri Sekhar Roy, Indrani Bera, Nanda Ghoshal and Siddhartha Roy, "Indirect read-out of the promoter DNA by RNA polymerase in the closed complex", Nucleic Acids Research, Published online 31 October 2012, doi:10.1093/nar/gks1018   (2013, Vol. 41, No. 1, 366-377).
  6. R. S. K. Vijayan, Neha trivedi, Sudipendra Nath Roy, Indrani Bera, Prabu Manoharan, Pavan V. Payghan, Dhananjay Bhattacharyya and Nanda Ghoshal,"Modeling the closed and open state conformations of the GABAA ion channel - Plausible structural insights for channel gating,"  J. Chem. Inf. Model. 2012, 52(11), 2958-69.
  7. Prabu Manoharan,  Nanda Ghoshal, "Rationalizing lead optimization by consensus 2D- CoMFA CoMSIA GRIND (3D) QSAR guided fragment hopping in search of γ -Secretase Inhibitors", Molecular Diversity  (2012) 16(3): 563-577.
  8. Partha Palit, Abhijit Hazra, Arindam Maity, R. S. K. Vijayan, Prabu Manoharan, Sukdeb Banerjee, Nirup B. Mondal, Nanda Ghoshal, Nahid Ali. Discovery of Safe  and Orally Effective 4-Aminoquinaldine Analogues as Apoptotic Inducers with         Activity against Experimental Visceral Leishmaniasis, Antimicrob Agents Chemother (2011). Doi :10.1128/AAC.00700-11.
  9. Munmun Sarkar, Lakshmi Maganti, Nanda Ghoshal and Chitra Dutta. In silico quest for putative drug targets in Helicobacter pylori HPAG1: molecular modeling of candidate enzymes from lipopolysaccharide biosynthesis pathway, J Mol Model(2011). DOI: 10.1007/s00894-011-1204-3.
  10. Lakshmi Maganti, Sanjit Kumar Das, Nahren Manuel Mascarenhasand Nanda   Ghoshal. Deciphering the Structural Requirements of Nucleoside Bisubstrate Analogues for Inhibition of MbtA in Mycobacterium tuberculosis: A FB- QSAR Study and Combinatorial Library Generation for Identifying Potential Hits, Mol. Info.  (2011) 30: 863-872.
  11. R. S. K. Vijayan, Dhananjay Bhattacharyya and Nanda Ghoshal. Deciphering the   binding mode of Zolpidem to GABAA α1 receptor – insights from molecular dynamics simulation, J Mol Model(2011) DOI: 10.1007/s00894-011-1142-0
  12. Athar Alam, Manish Goyal, Mohd. Shameel Iqbal, Samik Bindu, Sumanta Dey, Chinmay Pal, Pallab Maity, Nahren Manuel Mascarenhas, Nanda Ghoshal, Uday Bandyopadhyay. Cysteine-3 and cysteine-4 are essential for the thioredoxin-like oxidoreductase and antioxidant activities of Plasmodium falciparum macrophage migration inhibitory factor, Free Radic Biol Med (2011) 50:1659-68.
  13. Prabu Manoharan,  R. S. K. Vijayan, Nanda Ghoshal, Rationalizing fragment based drug discovery for BACE1: insights from FB-QSAR, FB-QSSR, multi objective (MO-QSPR) and MIF studies, J Comput Aided Mol Des (2010) 24:843–864.
  14. Nahren Manuel Mascarenhas, Dhananjay Bhattacharyya, Nanda Ghoshal, Why pyridine containing pyrido[2,3-d]pyrimidin-7-ones selectively inhibit CDK4 than CDK2: Insights from molecular dynamics simulation, Journal of Molecular Graphics and Modelling  2010, 28, 695–706.
  15. Nanda Ghoshal & R Suyambu Kesava Vijayan, Pharmacophore models for
    GABAA modulators: implications in CNS drug discovery, Expert Opin. Drug Discov. 2010, 5, 441-460.
  16. Indrani Bera & Aparna Laskar & Nanda Ghoshal, Exploring the structure of opioid receptors with homology modeling based on single and multiple templates and subsequent docking: A comparative study, Journal of Molecular Modeling: 2010 (DOI 10.1007/s00894-010-0803-8)
  17. Savita Bhutoria and Nanda Ghoshal, Deciphering Ligand Dependent Degree of Binding Site Closure and its Implication in Inhibitor Design: A Modeling Study on Human Adenosine Kinase, J Mol Graph Model. 2010, 28, 577–591.
  18. Lakshmi Maganti & Prabu Manoharan & Nanda Ghoshal, Probing the structure of Leishmania donovani chagasi DHFR-TS: comparative protein modeling and protein–ligand interaction studies, Journal of Molecular Modeling: 2010, 16, Issue 9, 1539-1547.
  19. R. S. K. Vijayan, Indrani Bera, M. Prabu, Sangita Saha, and Nanda Ghoshal, Combinatorial Library Enumeration and Lead Hopping using Comparative Interaction Fingerprint Analysis and Classical 2D QSAR Methods for Seeking Novel GABAA α3 Modulators, J. Chem. Inf. Model. 2009, 49, 2498–2511.
  20. Vijayan RS, Prabu M, Mascarenhas NM, Ghoshal N.; Hybrid structure-based virtual screening protocol for the identification of novel BACE1 inhibitors; J Chem Inf Model., 2009, 49, 647-657.
  21. Savita Bhutoria and Nanda Ghoshal, A Novel Approach for the Identification of Selective Anticonvulsants Based on Differential Molecular Properties for TBPS Displacement and Anticonvulsant Activity: An Integrated QSAR Modeling, QSAR and Combinatorial Science 2008, 27, No. 7, 876 – 889.
  22. R.S.K. Vijayan, Nanda Ghoshal,  Structural basis for ligand recognition at the benzodiazepine binding site of GABAA a3 receptor, and pharmacophore-based virtual screening approach.  Journal of Molecular Graphics and Modelling,  2008, 27, 286-298.
  23. Mascarenhas NM,Ghoshal N., Combined Ligand and Structure Based Approaches for Narrowing on the Essential Physicochemical Characteristics for CDK4 Inhibition. J Chem Inf Model. 2008, 48, 1325-1336.
  24. An efficient tool for identifying inhibitors based on 3D-QSAR and docking using feature-shape pharmacophore of biologically active conformation : A case study with CDK2/CyclinA. Nahren Manuel Mascarenhas, N. Ghoshal, Eur. J. Med. Chem., 2008, 43, 2807-2818.
  25. Sharma, P., Chhabra S., Rai N., and Ghoshal, N. Exploration of Rate-Limiting Conformational State for 5-[(7-Chloro-4-quinolinyl)amino]-3-[(alkylamino)methyl][1,1¢-biphenyl]-2-ols and Nˆ-Oxides (Tebuquine Analogues) for Antimalarial Activity Using Molecular Shape Analysis and Molecular Field Analysis Studies. Journal of chemical information and modeling, 2007, 47, 1087-1096.
  26. Sharma, P., Ghoshal, N.  Exploration of a binding mode of benzothiazol-2-yl- acetonitrile pyrimidine core base derivatives as potent c-Jun N-terminal kinase-3 inhibitors and 3D-QSAR analyses. Journal of chemical information and modeling, 2006, 46, 1763-1774.
  27. A 3D-QSAR of N-substituted 4-amino3-3-dialkyl-2 (3H)-furanone GABAA receptor modulators based on Receptor Surface Analysis. Savita Bhutoria, Prasenjit K.  Mukherjee, Sandeep Chhabra  and Nanda Ghoshal. Letters in Drug Design and Discovery, 2006, 3, 1-8.
  28. Arpita Neogi, Tirtha Pada Majhi, Nanda Ghoshal and Partha Chattopadhyay, Radical cyclization of exo-methylene furanose derivatives: An expedient approach to the synthesis of chiral tricyclic nucleosides and benzannulated oxepine derivatives, Tetrahedron, 2005, 61, 9368-74.
  29. N.Ghoshal, Prasenjit.K.Mukherjee, 3D-QSAR of N-substituted 4-Amino-3, 3-dialkyl-2 (3H)-Furanone GABA Receptor  Modulators using Molecular Field Analysis and Receptor surface modelling study. Bioorganic and Med. Chem. Lett., 2004, 14, 103-109.

Detail list of Publications upto January 2014 ==>> Click here

 

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Updated on 28th January 2014

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