Nanda Ghoshal (Emeritus)

Dr. Nanda Ghoshal

Emeritus Scientist

PhD, Calcutta University,1983

    • 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.
    1. Mr.Payghan Pavan Vishnu (SRF – ES project)
    1. Computational Modeling of Gamma-Secretase Inhibitors as Anti-Alzheimer Agents. Prabu Manoharan and Nanda Ghoshal, Book Chapter 12 in Computational Modeling of Drugs Against Alzheimer’s Disease, Editor : Kunal Roy, Springer Protocol, Neuromethods 132, 2017, ISBN 978-1-4939-7404-7 (eBook), DOI 10.1007/978-1-4939-7404-7.
    2. Fragment-based virtual screening approach and molecular dynamics simulation studies for identification of BACE1 inhibitor leads. Manoharan P, Ghoshal N., J Biomol Struct Dyn., 2017 Jun 15:1-15. doi: 10.1080/07391102.2017.1337590.
    3. Aristolochic acid and its derivatives as inhibitors of snake venom L-amino acid oxidase. Bhattacharjee .P, Bera I., Chakraborty S., Ghoshal N., Bhattacharyya D., Toxicon. 2017, 138:1-17. doi: 10.1016/j.toxicon.2017.08.003.
    4. Computational analysis of BACE1-ligand complex crystal structures and linear discriminant analysis for identification of BACE1 inhibitors with anti P-glycoprotein binding property. Manoharan P, Chennoju K, Ghoshal N., J Biomol Struct Dyn., 2017 Jan 12:1-15. doi: 10.1080/07391102.2016.1276477.
    5. Identification of novel hits as highly prospective dual agonists for mu and kappa opioid receptors: an integrated in silico approach. Bera I, Marathe MV, Payghan PV, Ghoshal N., J Biomol Struct Dyn. 2017 Jan 16:1-23. doi: 10.1080/07391102.2016.1275810.
    6. Integration of ligand and structure based approaches for identification of novel MbtI inhibitors in Mycobacterium tuberculosis and molecular dynamics simulation studies. Maganti L, Grandhi P, Ghoshal N., J Mol Graph Model., 2016 Nov;70:14-22. doi: 10.1016/j.jmgm.2016.09.004.
    7. Molecular Shape Analysis-Guided Virtual Screening Platform for Adenosine Kinase Inhibitors. Savita Bhutoria, Ballari Das and Nanda GhoshalBioinformatics and Biology Insights, 2016:10, 97-103 ( doi: 10.4137/BBI.S38430).
    8. Structural and thermodynamic analysis of the binding of tRNAphe by the putative anticancer alkaloid chelerythrine: Spectroscopy, calorimetry and molecular docking studies. Pritha Basu, Pavan V. Payghan, Nanda Ghoshal, Gopinatha Suresh Kumar, Journal of Photochemistry & Photobiology, B: Biology 161 (2016) 335–344, (
    9. Capturing state dependent dynamic events of GABAA-receptors: A microscopic look into the structural and functional insights. Pavan V Payghan, Indrani Bera, Dhananjay Bhattacharyya and Nanda Ghoshal, Journal of Biomolecular Structure & Dynamics, 2016, 1-20, DOI: 10.1080/07391102.2015.1094410.
    10. Structure-based designing of sordarin derivative as potential fungicide with pan-fungal activity, Biprashekhar Chakraborty, Nikunj kumar Vinodray Sejpal, Pavan V. Payghan, Nanda Ghoshal, Jayati Sengupta, Journal of Molecular Graphics and Modelling, 66 (2016) 133–142.
    11. Evaluation of anti-diabetic and alpha glucosidase inhibitory action of anthraquinones from Rheum emodi. Arvindekar A, More T, Payghan PV, Laddha K, Ghoshal N, Arvindekar A. Food Funct., 2015,6, 2693-2700doi: 10.1039/c5fo00519a.
    12. Chelerythrine–lysozyme interaction: spectroscopic studies, thermodynamics and molecular modeling exploration. Chandrima Jash, Pritha Basu, Pavan V. Payghan, Nanda Ghoshal and Gopinatha Suresh Kumar, Phys.Chem.Chem.Phys., 2015, 17, 16630 -45, doi: 10.1039/c5cp00424a.
    13. Target specific proteochemometric model development for BACE1–protein flexibility and structural water are critical in virtual screening P. Manoharan, K. Chennoju and N. Ghoshal. , Mol. BioSyst., 2015, DOI: 10.1039/C5MB00088B.
    14. Barnali Waugh, Ambarnil Ghosh, Dhananjay Bhattacharyya, Nanda Ghoshal and Rahul Banerjee. In Silico Work Flow For Scaffold Hopping in Leishmania. BMC Research Notes 2014, 7:802
    15. Chandrima Jash, Pavan V. Payghan, Nanda Ghoshal, and Gopinatha Suresh Kumar. Binding of the Iminium and Alkanolamine Forms of Sanguinarine to Lysozyme: Spectroscopic Analysis, Thermodynamics, and Molecular Modeling Studies. J. Phys. Chem. B 2014, 118, 13077−13091.
    16. Indrani Bera and Nanda Ghoshal. Positively Charged Nitrogen is Not Indispensable Requirement for Binding of Nitrogenous κ-Opioid Agonists: Insights from Docking Studies, Letters in Drug Design & Discovery,2014; Volume 11(6), Pp: 809- 813. DOI: 10.2174/1570180811666140220004853.
    17. 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
    18. 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
    19. 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
    20. 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), 
    21. 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).
    22. 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.
    23. 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.
    24. 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.
    25. 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.
    26. 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.
    27. 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
    28. 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.
    29. 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.
    30. 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 simulationJournal of Molecular Graphics and Modelling  2010, 28, 695–706.
    31. Nanda Ghoshal & R Suyambu Kesava Vijayan, Pharmacophore models for
      GABAA modulators: implications in CNS drug discovery, Expert Opin. Drug Discov. 2010, 5, 441-460.
    32. 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)
    33. 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.
    34. 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.
    35. 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, 492498–2511.
    36. 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.
    37. 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.
    38. 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.
    39. 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.
    40. 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. GhoshalEur. J. Med. Chem.,200843, 2807-2818.
    41. 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.
    42. 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.
    43. 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 GhoshalLetters in Drug Design and Discovery, 2006, 31-8.
    44. 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, Tetrahedron2005, 61, 9368-74.
    45. 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, 14103-109.