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Dr. Rajnish
Assistant Professor
Department of Pharmaceutical Engineering and Technology, IIT(BHU)
+91 542-7165766
Area of Interest: 
Pharmaceutical & Medicinal Chemistry

Work Experience 

  • Nov 2019- Present            Assistant Professor, Department of Pharmaceutical Engineering & Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi, India
  • June 2019- Oct 2019        Assistant Professor, Centre for Alzheimer Research, Dept. NVS, Karolinska Institutet, Stockholm, Sweden
  • April 2014- May 2019        Postdoctoral Researcher,  Centre for Alzheimer Research, Dept. NVS, Karolinska Institutet, Stockholm, Sweden


  • May 2010- March 2014           Ph.D., Pharmaceutical Sciences, University Institute of Pharmaceutical Sciences, Panjab University, Chandigarh, India​
  • Aug 2006- July 2008               M. Pharm. (Pharmaceutical Chemistry),Guru Jambheshwar University of Science & Technology, Hisar, Haryana, India​
  • July 2002- June 2006              B. Pharm., Kurukshetra University, Kurukshetra​, Haryana, India 


  • Machine learning and AI based drug design, Structure based drug design, Macromolecular  x-ray crystallography
  • PH251 Pharmaceutical Analysis
  • PH522 Advances in Drug Synthesis 
  • PH536 Toxicology


  • B.P. Doctor Young Investigator Award, 2016, XVth International Symposium on Cholinergic Mechanisms, October 16-20, Marseille, France

Research Grants
As principal investigator

  • Sigurd and Elsa Goljes Memory Foundation; 40000 kr, 2017-2018
  • Gun and Bertil Stohnes foundation; 120000 kr; 2014-2018
  • Lars Hiertas Memory foundation; 100000 kr; 2016-2017
  • Tore Nilsons foundation for medical research; 130000 kr; 2015-2016
  • Foundation for old servants; 280000 kr; 2015, 2017-2018
  • Gunvor and Josef Aners foundation; 150000 kr; 2016-2018
  • Foundation for Geriatric Diseases at Karolinska Institutet; 475 000 kr;  2016-2019
  • Loo and Hans Ostermans foundation for medical research in geriatrics, 50000, 2018

As co-investigator

  • The Swedish Research Council, 2800000 kr , 2017-2020
  • The Swedish Research Council, 7200000 kr, 2019-2022
  • Alzheimer Association USA, 100000 USD, 2016-2018

Travel awards 

  • Wenner-Gren Foundation Travel Award, Stockholm, Sweden; 8,000 kr; March 2019
  • Karolinska Institutet Travel Award, Stockholm, Sweden; 10,500 kr; April 2017
  • Wenner-Gren Foundation Travel Award, Stockholm, Sweden; 8,000 kr; April 2016
  • Karolinska Institutet Travel Award, Stockholm, Sweden; 6,700 kr; March 2015
  • Young Scientist Travel Award by Indian Council of Medical Research; 81000 INR, April 2013


  • Best poster award in Pharmaceutical Chemistry section at 16th APTI Convention, ISF college of Pharmacy, Moga, Punjab, India
  • AICTE Junior Research Fellowship award during postgraduation

Per-reviewed research papers

  1. Yadav, P., K. Lal, L. Kumar, A. Kumar, A. Kumar, A. K. Paul and R. Kumar (2018). "Synthesis, crystal structure and antimicrobial potential of some fluorinated chalcone-1,2,3-triazole conjugates." European Journal of Medicinal Chemistry 155: 263-274. (Impact Factor: 4.8 )
  2. Mahapatra, M. K., R. Kumar and M. Kumar (2018). "Exploring sulfonate esters of 5-arylidene thiazolidine-2, 4-diones as PTP1B inhibitors with anti-hyperglycemic activity." Medicinal Chemistry Research 27(2): 476-487. (Impact Factor: 1.6)
  3. Mahapatra, M. K., K. Bera, D. V. Singh, R. Kumar and M. Kumar (2018). "In silico modelling and molecular dynamics simulation studies of thiazolidine based PTP1B inhibitors." Journal of Biomolecular Structure and Dynamics 36(5): 1195-1211. (Impact Factor: 3.1)
  4. Kumar, A., E. Lana, R. Kumar, C. U. Lithner and T. Darreh-Shori (2018). "Soluble Aβ42 Acts as Allosteric Activator of the Core Cholinergic Enzyme Choline Acetyltransferase." Frontiers in Molecular Neuroscience 11. (Impact Factor: 3.9)
  5. Bernadotte, A., R. Kumar, B. Winblad and P. F. Pavlov (2018). "In silico identification and biochemical characterization of the human dicarboxylate clamp TPR protein interaction network." FEBS open bio 8(11): 1830-1843. (Impact Factor: 2.1)
  6. Mahapatra, M. K., R. Kumar and M. Kumar (2017). "N-alkylated thiazolidine-2, 4-dione analogs as PTP1B inhibitors: synthesis, biological activity, and docking studies." Medicinal Chemistry Research 26(6): 1176-1183. (Impact Factor: 1.6)
  7. Mahapatra, M. K., R. Kumar and M. Kumar (2017). "Synthesis, biological evaluation and in silico studies of 5-(3-methoxybenzylidene) thiazolidine-2, 4-dione analogues as PTP1B inhibitors." Bioorganic Chemistry 71: 1-9. (Impact Factor: 3.9)
  8. Kumar, R., M. Moche, B. Winblad and P. F. Pavlov (2017). "Combined x-ray crystallography and computational modeling approach to investigate the Hsp90 C-terminal peptide binding to FKBP51." Scientific Reports 7(1): 14288. (Impact Factor: 1.6)
  9. Kumar, R., A. Kumar, B. Långström and T. Darreh-Shori (2017). "Discovery of novel choline acetyltransferase inhibitors using structure-based virtual screening." Scientific reports 7(1): 16287. (Impact Factor: 4.1)
  10. Kumar, R., B. Långström and T. Darreh-Shori (2016). "Novel ligands of Choline Acetyltransferase designed by in silico molecular docking, hologram QSAR and lead optimization. Scientific Reports 6: 31247. (Impact Factor: 5.23)
  11. Kumar R, Nordberg A, Darreh-Shori T (2016) Amyloid-β peptides act as allosteric modulators of cholinergic signalling through formation of soluble BAβACs. Brain;139: 174-92. (Impact Factor: 9.20)
  12. Kumar R, Chouhan P, Malla P, Mahapatra MK, Hartmann RW, Haupenthal J, Kumar M (2016) Synthesis, biological evaluation and in silico studies of novel 5-aza-B-homo-3,5-secosteroids as potential 5α-reductase inhibitors. Letters in Drug Design & Discovery Letters in Drug Design & Discovery 13(9): 869-878.(Impact Factor: 0.97).
  13. Yadav A, Kumar R, Sunkaria A, Singhal N, Kumar M, Sandhir R (2016) Evaluation of potential flavonoid inhibitors of glyoxalase-I based on virtual screening and in vitro studies. Journal of Biomolecular Structure and Dynamics;34: 993-1007. (Impact Factor: 2.92)
  14. Aggarwal S, Mahapatra MK, Kumar R, Bhardwaj TR, Hartmann RW, Haupenthal J, et al. (2016) Synthesis and biological evaluation of 3-tetrazolo steroidal analogs: Novel class of 5α-reductase inhibitors. Bioorganic & Medicinal Chemistry;24: 779-88. (Impact Factor: 2.79)
  15. Kumar L, Chhibber S, Kumar R, Kumar M, Harjai K (2015) Zingerone silences quorum sensing and attenuates virulence of Pseudomonas aeruginosa. Fitoterapia;102: 84-95. (Impact Factor: 2.35).
  16. Singh R, Garg N, Capalash N, Kumar R, Kumar M, Sharma P (2014) In silico Analysis of Acinetobacter baumannii Outer Membrane Protein BamA as a Potential Immunogen. Int J Pure Appl Sci Technol;21: 32-9.
  17. Malla P, Kumar R, Mattewal SK, Mahapatra MK, Kumar M (2014) A paradigm for development of novel PTP 1B inhibitors: Pharmacophore modelling, atom-based 3D-QSAR and docking studies. Medicinal Chemistry Research;23: 927-38. (Impact Factor: 1.40)
  18. Mahapatra MK, Kumar R, Malla P, Kumar M (2014) In silico accounting of novel pyridazine analogues as h-PTP 1B inhibitors: pharmacophore modelling, atom-based 3D QSAR and docking studies. Medicinal Chemistry Research;23: 2701-11. (Impact Factor: 1.40).
  19. Malla P, Kumar R, Kumar M (2013) Validation of Formylchromane Derivatives as Protein Tyrosine Phosphatase 1B Inhibitors by Pharmacophore Modeling, Atom‐Based 3D‐QSAR and Docking Studies. Chemical Biology & Drug Design;82: 71-80. (Impact Factor: 2.49).
  20. Malla P, Kumar R, Kumar M (2013) Pharmacophore modeling, atom based 3D-QSAR and docking studies of protein tyrosine phosphatase 1B inhibitors. Letters in Drug Design & Discovery;10: 303-19. (Impact Factor: 0.77).
  21. Kumar R, Malla P, Verma A, Kumar M (2013) Design of potent human steroid 5α-reductase inhibitors: 3D-QSAR CoMFA, CoMSIA and docking studies. Medicinal Chemistry Research;22: 4568-80. (Impact Factor: 1.40).
  22. Kumar R, Kumar M (2013) 3D-QSAR CoMFA and CoMSIA studies for design of potent human steroid 5α-reductase inhibitors. Medicinal Chemistry Research;22: 105-14. (Impact Factor: 1.40).
  23. Malla P, Kumar R, Kumar M (2012) Accounting of ligand–receptor interactions to explore and design novel architecture for PTP 1B inhibition: a legitimate approach. Journal of Chemometrics;26: 576-84. (Impact Factor: 1.50).
  24. Kaushik D, Kumar R, Khan SA, Chawla G (2012) Pharmacological screening for anti-inflammatory, analgesic activity of pyrazolyl derivatives along with molecular docking studies. Medicinal Chemistry Research;21: 3646-55. (Impact Factor: 1.40)
  25. Kumar R, Kumar A, Jain S, Kaushik D (2011) Synthesis, antibacterial evaluation and QSAR studies of 7-[4-(5-aryl-1, 3, 4-oxadiazole-2-yl) piperazinyl] quinolone derivatives. European Journal of Medicinal Chemistry;46: 3543-50. (Impact Factor: 3.45).
  26. Kaushik D, Kumar R, Saxena A (2010) QSAR studies of benzofuran/benzothiophene biphenyl derivatives as inhibitors of PTPase-1B. Journal of Pharmacy And Bioallied Sciences;2: 27.

Peer-reviewed review papers

  1. Malla P, Kumar R, Mahapatra MK, Kumar M (2014) Ramping glucosuria for management of type 2 diabetes mellitus: An emerging cynosure. Medicinal Research Reviews;34: 1146-67. (Impact Factor: 8.43).
  2. Verma A, Kumar R, Kumar M (2013) Ezogabine: development and role in the management of epileptic seizures. Mini Reviews in Medicinal Chemistry;13: 697-705. (Impact Factor: 2.90).
  3. Kumar R, Malla P, Kumar M (2013) Advances in the design and discovery of drugs for the treatment of prostatic hyperplasia. Expert Opinion on Drug Discovery;8: 1013-27. (Impact Factor: 3.54).

PDB depositions

  1. 5NJX: Human FKBP51 protein in complex with C-terminal peptide of Human HSP 90-alpha, DOI: 10.2210/pdb5njx/pdb
  2. 5OMP: Human FKBP5 protein, DOI: 10.2210/pdb5omp/pdb

Book Chapter

  1. Kumar R, Winblad B, Pavlov PF (2019) Hsp90 as a member of dicarboxylate clamp TPRprotein interaction network: implication in human diseases and prospect as a drug target.“Heat Shock Protein 90 in Human Diseases and Disorders” Wiley press.
  2. Kumar, R., R. Kaur, L. Dahiya and M. Kumar (2018). Vicinal Diaryl Pyrazole: A Therapeutically Potential Molecular Scaffold. Vicinal Diaryl Substituted Heterocycles, Elsevier: 161-189.

Patent application

  1. UK patent application (24 March, 2017, KARBX/P60707GB)
  • "Artificial Intelligence based methods for prediction of Blood-Brain-Barrier permeation of lead compounds" at IBRO-APRC supported Associate School on the theme “Blood-Brain-Barrier: From Basic Physiology to Neurological Disorders”, Pajab University, Chandigarh, November 4-9, 2019
  • "Structure Based Discovery and Development of Novel Therapeutics for Alzheimer's Disease" at 4th IBRO/APRC Chandigarh Neuroscience School, Panjab University, Chandigarh, India, November 10-16, 2019

Coming soon