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Dr. Rajnish

Assistant Professor
Department of Pharmaceutical Engineering and Technology
Phone No(s): +91
Email: rajnish.phe@iitbhu.ac.in
Area of Interest: Medicinal Chemistry
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Faculty Profile

I am working as an Assistant Professor in the Department of Pharmaceutical Engineering & Technology at the Indian Institute of Technology (BHU), Varanasi since November 2019. I obtained my Ph.D. degree in Pharmaceutical Sciences from the University Institute of Pharmaceutical Sciences, Panjab University, Chandigarh, India in 2014 on the topic "Synthesis and study on azasteroids as 5α-reductase inhibitors." Soon after the Ph.D. thesis defense in April 2014, I moved to the Centre for Alzheimer Research, Department of Neurobiology, Care Sciences and Society, Karolinska Institutet, Stockholm, Sweden as a postdoctoral research associate, working with Prof. Taher Darreh-Shori and Prof. Bengt Winblad.

In June 2019, I accepted an Assistant Professor position at the Centre for Alzheimer Research, Karolinska Institutet, Stockholm, Sweden, and moved to India in November 2019.

I have also been awarded the Japan Society for the Promotion of Science summer fellowship to work in the Mizuguchi lab headed by Prof. Kenji Mizuguchi at NIBIOHN, Osaka, Japan during the summer of 2019. My main interests during my stay in Japan were to use Bioinformatics tools such as TargetMine developed by the Mizuguchi lab to discover novel drug targets using multi-omics data and AI/ML-based tools for pharmacokinetic properties prediction. My current research work is focused on the design, synthesis, and evaluation of potential therapeutics for the treatment of neurodegenerative diseases and to tackle antimicrobial resistance.

Teaching

PG Courses

  • PH522: Advances in Drug Synthesis
  • PH523: Chemistry of Natural Products
  • PH536: Toxicology

UG Courses

  • PH421: Computational Chemistry
  • PH251: Pharmaceutical Analysis
  • PH331: General Pharmacotherapeutics
  • PH333: Drug Discovery Technology
  • PH222: Bio-organic and Medicinal Chemistry
  • PH321: Chemistry of Synthetic Drugs
  • PH323: Principles and Techniques in Molecular Biology

Memberships of Professional Societies

  • Life member of the Indian Society of Chemists and Biologists (ISCB)
  • Life member of the Association of Pharmaceutical Teachers of India (APTI)
  • Life member of the Indian Pharmacy Graduates Association (IPGA)
  • Regular member of the Swedish Neuroscience Society (SNS)
  • Life member of the Society for Neurochemistry, India (SNCI)
  • Life member of the Bioinformatics and Drug Discovery Society (BIDDS)

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Our Research Projects

1. Design and Synthesis of Natural Product-Inspired Molecules to Target Protein Aggregation in Neurodegenerative Diseases

Protein aggregation plays a pivotal role in the progression of many neurodegenerative diseases, making it a critical drug target for therapeutic intervention. Our research focuses on the design and synthesis of small molecules inspired by natural products to target these aggregation processes in disorders like Alzheimer's and Parkinson's disease. We are specifically developing compounds that can modulate the aggregation of proteins such as amyloid-beta and tau in Alzheimer's disease, as well as alpha-synuclein in Parkinson's disease. By targeting these aggregation pathways, we aim to prevent or mitigate the toxic effects of protein accumulation that drive neurodegeneration.

Key publications:

2. Discovery and Development of Choline Acetyltransferase (ChAT) ligands for Early Diagnosis of Alzheimer's Disease

Alzheimer's disease and related dementias present significant challenges, making early diagnosis crucial for improving therapeutic outcomes. Growing scientific evidence identifies the cholinergic enzyme ChAT (choline acetyltransferase), essential for acetylcholine biosynthesis, as a promising in vivo target for developing ligands that could serve as probes for early diagnosis or therapeutic monitoring. Despite its potential, no imaging ligands for ChAT are currently available. Our research is focused on filling this gap by designing and developing novel ligands that can be utilized as probes for imaging, including PET tracers, to target ChAT. This multidisciplinary effort involves the computational design, synthesis of potential candidates, in vitro and in vivo studies. We aim to develop valuable tools for early detection and monitoring therapeutic responses in Alzheimer's and related dementias.

Key publications:

3. AI/ML-enabled Discovery and Development of Lead Compounds

AI and ML have revolutionized the discovery and development of lead compounds by significantly accelerating and refining the process. We utilized AI/ML for virtual screening of large chemical libraries, Deep Learning for predictive modeling of ADMET parameters, and Generative modeling for de novo drug design for a variety of diseases such as diabetes, antimicrobial resistance, cancer, and neurodegeneration. This approach enhances precision in drug design, facilitating the rapid development of effective lead molecules.

Key publications:


Research Grants

S.NO. Project Title Funding Agency PI/Co-PI Amount Duration
1. Discovery of novel selective inhibitors of choline acetyltransferase: lead optimization and in vivo pharmacokinetic studies SERB-SRG, India Principal Investigator 32,86,840 INR Jan, 2022-Dec, 2023 (Completed)
2. Development of a toolkit for prediction of blood-brain-barrier permeability using deep learning to expedite CNS drug discovery SERB-MATRICS, India Principal Investigator 6,60,000 INR

Jan, 2022-Dec, 2024 (Ongoing)
3. Development of Novel Therapeutics for the Redemption from Burn and Frostbite Burn Injury Induced Pain in Military Veterans SERB, India Co-Investigator
PI: Dr. Vinod Tiwari, IIT(BHU), India		 40,81,240 INR Jan, 2021 - Dec, 2023 (Completed)
4. Machine learning-based design, synthesis, and evaluation of novel tau-aggregation inhibitors for the treatment of tauopathy in neurodegenerative diseases

Seed Grant

IIT(BHU), India

 Principal Investigator

10,00,000 INR

 Jan, 2020 - Jan, 2021 (Completed)
5. Development of novel modulators of molecular chaperone network with focus on Alzheimer disease therapy The Swedish Research Council, Sweden Co-Investigator
PI: Prof. Bengt Winblad, Karolinska Institutet, Sweden		 7.2 M SEK ~ 6.16 Crores INR Jan, 2019 - Dec, 2022 (Completed)
6. Targeting the core cholinergic cells for development of biomarkers and therapeutic strategies in Alzheimer´s disease The Swedish Research Council, Sweden Co-Investigator
PI: Prof. Taher Darreh-Shori, Karolinska Institutet, Sweden		 2.8 M SEK ~ 2.4 Crores INR Jan, 2017 - Dec, 2020 (Completed)
7.

Novel Lead Chat-PET Tracer As Early Diagnostic And Theragonistic Biomarker

 Alzheimer's Association, United States Co-Investigator
PI: Prof. Taher Darreh-Shori, Karolinska Institutet, Sweden		 100,000 USD ~ 73.5 Lakhs  INR Jan, 2016 - Jan, 2018
(Completed)
8. Sigurd and Elsa Goljes Memory Foundation Principal Investigator 40000 SEK ~ 3.5 Lakhs INR Jan, 2017- Dec 2018 (Completed)
9. Gun and Bertil Stohnes foundation Principal Investigator 120000 SEK ~ 10.25 Lakhs INR 2014-2018
10. Lars Hiertas Memory foundation Principal Investigator 100000 SEK ~ 8.5 Lakhs INR 2016-2017
11 Tore Nilsons foundation for medical research; kr; Principal Investigator 130000 SEK ~ 11.15 Lakhs INR 2015-2016
12. Foundation for old servants Principal Investigator 280000 SEK ~ 8.5 Lakhs INR 2015, 2017-2018
13. Gunvor and Josef Aners foundation Principal Investigator 150000 SEK ~ 12.85 Lakhs INR 2016-2018
14. Foundation for Geriatric Diseases at KI Principal Investigator 475 000 SEK ~ 40.5 Lakhs INR 2016-2019
15. Loo and Hans Ostermans foundation for medical research in geriatrics Principal Investigator 50000 SEK ~ 4.3 Lakhs INR 2018

 

 

Travel Grants

S.NO. Funding Agency Event Amount
1. Wenner-Gren Foundation Travel Award, Stockholm, Sweden 11th Clinical Trials on Alzheimer’s Disease (CTAD2018), Barcelona, Spain, October 24-27, 2018 8,000 kr
2. Karolinska Institutet Travel Award, Stockholm, Sweden 253rd American Chemical Society National Meeting & Exposition, San Francisco, California, USA, April 2-6, 2017 10,500 kr
3. European Union Horizon 2020 Travel Fund Frontiers in Medicinal Chemistry 2020, Berlin, Germany, March 10-14, 2020 12,000 EUR
4. Wenner-Gren Foundation Travel Award, Stockholm, Sweden 14th International Athens / Springfield Symposium on Advances in Alzheimer Therapy, Athens, Greece, March 09-12, 2016. 8,000 kr
5. Karolinska Institutet Travel Award, Stockholm, Sweden 249th American Chemical Society National Meeting & Exposition, Denver, Colorado, USA, March 22-26, 2015 6,700 kr
6. Young Scientist Travel Award by Indian Council of Medical Research 12th International Chemistry Conference Africa, University of Pretoria, Republic of South Africa, July 8-12, 2013 81000 INR

Ph.D. Candidates:

Serial No. Candidate Research interest Current status Contact details
1 Jatin Jangra Design, Discovery and Development of Protein aggregation modulators for the treatment of neurodegeneration. Ongoing  jatin.rs.phe24@iitbhu.ac.in 
2 Anurag TK Baidya Design, synthesis and evaluation of novel Choline AcetylTransferase ligands for their application in neurodegenerative diseases Ongoing anuragtkbaidya.rs.phe20@itbhu.ac.in
3 Bhanuranjan Das Design, Synthesis, and Biological Evaluation of Novel Protein Aggregation Modulators as Potential Therapeutics Against Alzheimer’s Disease

Awarded

(2024)

 bhanuranjadas.rs.phe20@itbhu.ac.in

Master Thesis Students (M. Pharm/ M.tech/ IDD):

Serial No. Student Research interest Current status Contact details
1 Alisha Shaikh Computational Design and Modeling of PROTAC Molecules for Targeted Protein Degradation

M. Pharm.

2023-2025

 alishasshaikh.phe23@itbhu.ac.in
2 Samruddhi Harichandra Dhanwate DL Based BBB permeability prediction

IDD (B.Tech & M.Tech)

2020-2025

 samruddhi.hdhanwate.phe20@itbhu.ac.in 
3 Abhinetra J. Bhopale Design ,Synthesis and Insilico Evaluation of Potential Novel Allosteric Modulators of Cannabinoid Receptor 1

M.Pharm.

2022-2024

 abhinetrajbhopale.phe22@itbhu.ac.in
4 Sourabh Chakrabarti
 		 Machine Learning Assisted Discovery of Potential Cyclin-Dependent Kinase 5 Inhibitors

M.Pharm.

2022-2024

 sourabhchakrabarti.phe22@itbhu.ac.in
5 Akash Kumar Verma De Novo Design of Novel CB1R Ligands Using Generative AI

IDD (B.Tech & M.Tech)

2019-2024

 akashkr.verma.phe19@iitbhu.ac.in
6 Rampa Rahul Salmon Investigation of the ConformationalChanges in the Human RXRgammaProtein Using Molecular Dynamic Simulations

M.Pharm.

2021-2023

 ramparahulsalmon.phe21@itbhu.ac.in
7 Abhinav Kumar Goswami 

    Deep Learning Based Virtual Screening for Identification of Potential Choline Acetyltransferase Inhibitors

      IDD 

      2018-2023

      		 abhinav.ksharma.phe22@itbhu.ac.in
      8 Alen T. Mathew Investigation of the effects of post translational modifications on the human Tau protein dynamics using biomolecular simulations

      M.Pharm.

      2020-2022

      		 alentmathew.phe20@iitbhu.ac.in 
      9 Gokul S. Pradeep 

      Brain tumor classification using machine learning

      IDD 

      2017-2022

      		 gokuls.pradeep.phe17@itbhu.ac.in
      10 Bharti Identification of structural requirement for prediction of inhibitory activity for AChE inhibitors through MonteCarlo based QSAR

      M. Pharm.

      2019-2021 

      		 bharti.phe19@itbhu.ac.in
               

      List of Publications
      (Research papers, patent, book chapters, PDB deposition and presentations) 

      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

      Patent application

      1. UK patent application (24 March, 2017, KARBX/P60707GB)

      Peer-reviewed research papers 

      1. Jangid, K., Devi, B., Sahoo, A., Kumar, V., Dwivedi, A. R., Thareja, S., Kumar, R & Kumar, V. (2023). Virtual screening and molecular dynamics simulation approach for the identification of potential multi-target directed ligands for the treatment of Alzheimer’s disease. Journal of Biomolecular Structure and Dynamics, 1-19. (Impact Factor :5.235)
      2. Das, B., Mathew, A. T., Baidya, A. T., Devi, B., Salmon, R. R., & Kumar, R. (2023). Artificial intelligence assisted identification of potential tau aggregation inhibitors: ligand-and structure-based virtual screening, in silico ADME, and molecular dynamics study. Molecular Diversity, 1-19. (Impact Factor: 3.364)
      3. Das, B., Baidya, A. T., Devi, B., Rom, T., Paul, A. K., Thakur, B., Darreh-Shori T., & Kumar, R. (2023). Synthesis, single crystal X-ray, DFT, spectroscopic, molecular docking studies and in vitro biological evaluation of compound N-benzyl-4-(4-chlorophenyl)-2-oxobutanamide. Journal of Molecular Structure, 1276, 134782. (Impact Factor: 3.841)
      4. Sharma, N., Srivastava, N., Devi, B., Kumar, L., Kumar, R., & Kumar Yadav, A. (2023). Synthesis, Biological Evaluation and in Silico Study of N‐(2‐and 3‐Pyridinyl) benzamide Derivatives as Quorum Sensing Inhibitors against Pseudomonas aeruginosa. Chemistry & Biodiversity, 20(3), e202201191. (Impact Factor: 2.745)
      5. Baidya, A. T., Das, B., Devi, B., Långström, B., Ågren, H., Darreh-Shori, T., & Kumar, R. (2023). Mechanistic insight into the inhibition of choline acetyltransferase by proton pump inhibitors. ACS Chemical Neuroscience, 14(4), 749-765. (Impact factor: 5.78)
      6. Devi, B., Vasishta, S. S., Das, B., Baidya, A. T., Rampa, R. S., Mahapatra, M. K., & Kumar, R. (2023). Integrated use of ligand and structure-based virtual screening, molecular dynamics, free energy calculation and ADME prediction for the identification of potential PTP1B inhibitors. Molecular Diversity, 1-21. (Impact Factor: 3.364)
      7. Vashistha, A., Kumar, S., Kirar, S., Sharma, N., Das, B., Banerjee, U. C. Pawar,S., Kumar, R.,& Yadav, A. K. (2023). Synthesis, biological evaluation and in silico studies of 2-aminoquinolines and 1-aminoisoquinolines as antimicrobial agents. Computational Biology and Chemistry, 102, 107807. (Impact Factor: 3.737)
      8. Mathew, A. T., Baidya, A. T., Das, B., Devi, B., & Kumar, R. (2023). N‐glycosylation induced changes in tau protein dynamics reveal its role in tau misfolding and aggregation: A microsecond long molecular dynamics study. Proteins: Structure, Function, and Bioinformatics, 91(2), 147-160. (Impact Factor :4.088)
      9. Temre, M. K., Devi, B., Singh, V. K., Goel, Y., Yadav, S., Pandey, S. K., Kumar, R., & Singh, S. M. (2022). Molecular characterization of glutor-GLUT interaction and prediction of glutor’s drug-likeness: implications for its utility as an antineoplastic agent. Journal of Biomolecular Structure and Dynamics, 1-12. (Impact Factor: 5.235)
      10. Akhilesh, Baidya, A. T. K., Uniyal, A., Das, B., Kumar, R., & Tiwari, V. (2021). Structure-based virtual screening and molecular dynamics simulation for the identification of sphingosine kinase-2 inhibitors as potential analgesics. Journal of Biomolecular Structure and Dynamics, 1-19. (Impact Factor: 5.235)
      11. Gupta, A., Sahu, N., Singh, A. P., Singh, V. K., Singh, S. C., Upadhye, V. J.,Mathew, A., Kumar, R., & Sinha, R. P. (2022). Exploration of Novel Lichen Compounds as Inhibitors of SARS-CoV-2 Mpro: Ligand-Based Design, Molecular Dynamics, and ADMET Analyses. Applied Biochemistry and Biotechnology, 194(12), 6386-6406. (Impact Factor: 3.094)
      12. Kaur, K., Devi, B., Agrawal, V., Kumar, R., & Sandhir, R. (2022). Identification of potential inhibitors of brain-specific CYP46A1 from phytoconstituents in Indian traditional medicinal plants. Journal of Proteins and Proteomics, 1-19. (Impact Factor: 1)
      13. Deshwal, S., Baidya, A. T., Kumar, R., & Sandhir, R. (2022). Structure-based virtual screening for identification of potential non-steroidal LXR modulators against neurodegenerative conditions. The Journal of Steroid Biochemistry and Molecular Biology, 223, 106150. (Impact Factor :5.011)
      14. Poonia, N., Lal, K., Kumar, A., Kumar, A., Sahu, S., Baidya, A. T., & Kumar, R. (2022). Urea-thiazole/benzothiazole hybrids with a triazole linker: synthesis, antimicrobial potential, pharmacokinetic profile and in silico mechanistic studies. Molecular Diversity, 1-17. (Impact Factor: 3.364)
      15. Deswal, L., Verma, V., Kumar, D., Deswal, Y., Kumar, A., Kumar, R., Prasad, M., & Bhatia, M. (2022). Synthesis, antimicrobial and α-glucosidase inhibition of new benzimidazole-1, 2, 3-triazole-indoline derivatives: a combined experimental and computational venture. Chemical Papers, 1-16. (Impact Factor :2.146)
      16. Baidya, A. T., Kumar, A., Kumar, R., & Darreh-Shori, T. (2022). Allosteric binding sites of Aβ peptides on the acetylcholine synthesizing enzyme ChAT as deduced by in silico molecular modeling. International Journal of Molecular Sciences, 23(11), 6073. (Impact Factor: 6.208)
      17. Uniyal, A., Mahapatra, M. K., Tiwari, V., Sandhir, R., & Kumar, R. (2022). Targeting SARS-CoV-2 main protease: structure based virtual screening, in silico ADMET studies and molecular dynamics simulation for identification of potential inhibitors. Journal of Biomolecular Structure and Dynamics, 40(8), 3609-3625. (Impact Factor:5.235)
      18. Kaur, R., Kumar, R., Dogra, N., & Yadav, A. K. (2022). Design, synthesis, biological evaluations and in silico studies of sulfonate ester derivatives of 2-(2-benzylidenehydrazono) thiazolidin-4-one as potential α-glucosidase inhibitors. Journal of Molecular Structure, 1247, 131266. (Impact Factor :3.841)
      19. Wang, L., Bergkvist, L., Kumar, R., Winblad, B., & Pavlov, P. F. (2021). Studies of Chaperone-Cochaperone Interactions using Homogenous Bead-Based Assay. JoVE (Journal of Visualized Experiments), (173), e62762. (Impact Factor: 1.424)
      20. Pathania, A., Kumar, R., & Sandhir, R. (2021). Hydroxytyrosol as anti-parkinsonian molecule: assessment using in-silico and MPTP-induced Parkinson’s disease model. Biomedicine & Pharmacotherapy, 139, 111525. (Impact Factor:  7.149)
      21. Rangaswamy, S., Saklani, M., Kumar, R., Mathur, R., Kaul, A., Tiwari, A. K., Mishra, A. K.,& Varshney, R. (2021). A Homobivalent SPECT Radioligand‐Serinol Appended Methoxyphenyl Piperazine Derivative for Serotonin Receptor Imaging. ChemistrySelect, 6(23), 5670-5677. (Impact Factor:  2.307)
      22. Uniyal, A., Shantanu, P. A., Vaidya, S., Belinskaia, D. A., Shestakova, N. N., Kumar, R., Singh, S., & Tiwari, V. (2021). Tozasertib attenuates neuropathic pain by interfering with aurora kinase and KIF11 mediated nociception. ACS Chemical Neuroscience, 12(11), 1948-1960. (Impact Factor: 5.78)
      23. Kaur, R., Kumar, R., Dogra, N., Kumar, A., Yadav, A. K., & Kumar, M. (2021). Synthesis and studies of thiazolidinedione–isatin hybrids as α-glucosidase inhibitors for management of diabetes. Future Medicinal Chemistry, 13(05), 457-485. (Impact Factor: 4.767)
      24. Kumar, A., Kumar, R., Flanagan, J., Långström, B., Björndahl, L., & Darreh-Shori, T. (2020). Esomeprazole reduces sperm motility index by targeting the spermic cholinergic machinery: A mechanistic study for the association between use of proton pump inhibitors and reduced sperm motility index. Biochemical Pharmacology, 182, 114212. (Impact Factor: 6.1)
      25. Kumar, R., Kumar, A., Nordberg, A., Långström, B., & Darreh‐Shori, T. (2020). Proton pump inhibitors act with unprecedented potencies as inhibitors of the acetylcholine biosynthesizing enzyme—A plausible missing link for their association with incidence of dementia. Alzheimer's & Dementia, 16(7), 1031-1042. (Impact Factor: 16.655)
      26. Kumar, R., Pavlov, P. F., & Winblad, B. (2020). Metal Binding by GMP-1 and Its Pyrimido [1, 2] benzimidazole Analogs Confirms Protection Against Amyloid-β Associated Neurotoxicity. Journal of Alzheimer's Disease, 73(2), 695-705. (Impact Factor: 4.16)
      27. Bernadotte, A., Kumar, R., Winblad, B., & Pavlov, P. F. (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: 2.792)
      28. Kumar, A., Lana, E., Kumar, R., Lithner, C. U., & Darreh-Shori, T. (2018). Soluble Aβ42 acts as allosteric activator of the core cholinergic enzyme choline acetyltransferase. Frontiers in Molecular Neuroscience, 11, 327. (Impact Factor :6.261)
      29. Yadav, P., K. Lal, L. Kumar, A. Kumar, A. Kumar, A. K. Paul and  Kumar, R., (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)
      30. Mahapatra, M. K.,  Kumar, R., 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)
      31. Mahapatra, M. K., K. Bera, D. V. Singh,  Kumar, R.,  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)
      32. Kumar, A., E. Lana, Kumar. R., 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)
      33. Bernadotte, A.,  Kumar. R., 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)
      34. Mahapatra, M. K.,  Kumar. R., 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)
      35. Mahapatra, M. K., Kumar. R., 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)
      36. 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)
      37. 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)
      38. 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)
      39. 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)
      40. 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).
      41. 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)
      42. 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)
      43. 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).
      44. 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.
      45. 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)
      46. 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).
      47. 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).
      48. 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).
      49. 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).
      50. 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).
      51. 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).
      52. 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)
      53. 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).
      54. 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. Loona, D. P., Das, B., Kaur, R., Kumar, R., & Yadav, A. K. (2023). Free Fatty Acid Receptors (FFARs): Emerging Therapeutic Targets for the Management of Diabetes Mellitus. Current Medicinal Chemistry, 30(30), 3404-3440. (Impact Factor :4.184)
      2. Kumar, L., Patel, S. K. S., Kharga, K., Kumar, Kumar, R., P., Pandohee, J., Kulshresha S., Harjai, K., & Chhibber, S. (2022). Molecular Mechanisms and Applications of N-Acyl Homoserine Lactone-Mediated Quorum Sensing in Bacteria. Molecules, 27(21), 7584. (Impact Factor:4.927)
      3. Das, B., Baidya, A. T., Mathew, A. T., Yadav, A. K., & Kumar, R. (2022). Structural modification aimed for improving solubility of lead compounds in early phase drug discovery. Bioorganic & Medicinal Chemistry, 116614. (Impact Factor:3.461)
      4. Sahu, P., & Kumar, R. (2022). The key new techniques in the medicinal chemist’s toolkit to prioritize solubility during drug design. Future Medicinal Chemistry, 14(20), 1421-1424. (Impact Factor:4.767)
      5. Nag, S., Baidya, A. T., Mandal, A., Mathew, A. T., Das, B., Devi, B., & Kumar, R. (2022). Deep learning tools for advancing drug discovery and development. 3 Biotech, 12(5), 110. (Impact Factor :2.893)
      6. Nambiar, A. G., Singh, M., Mali, A. R., Serrano, D. R., Kumar, R., Healy, A. M., Agrawal, A. K.,&Kumar, D. (2022). Continuous Manufacturing and Molecular Modeling of Pharmaceutical Amorphous Solid Dispersions. AAPS PharmSciTech, 23(7), 249. (Impact Factor :4.026)
      7. Wang, L., Bergkvist, L., Kumar, R., Winblad, B., & Pavlov, P. F. (2021). Targeting Chaperone/Co-Chaperone Interactions with Small Molecules: A Novel Approach to Tackle Neurodegenerative Diseases. Cells, 10(10), 2596. (Impact Factor :7.666)
      8. Wang, L., Kumar, R., Pavlov, P. F., & Winblad, B. (2021). Small molecule therapeutics for tauopathy in Alzheimer’s disease: Walking on the path of most resistance. European journal of medicinal chemistry, 209, 112915. (Impact Factor :7.088)
      9. 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).
      10. 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).
      11. 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).

      Book Chapters

      1. Das, B., Baidya,A. TK., Kumar, R., (2023) Polyphenol: Development of polyphenol-inspired derivatives targeting pathological factors of AD. In: Sharma, A., Modi, G.P., (eds.) Natural product-based synthetic drug molecules in Alzheimer's Disease - Therapeutic & Theranostic agents. Springer
      2. Devi, B., Baidya, A. TK., Kumar, R., (2023), Community Benchmarking Exercises for Docking and Scoring.  In: Vasanthanathan P., Vijayan R. (eds) Computational Drug Discovery: Methods and Applications. Wiley, vch.
      3. Bhattarai, S., Kumar, R., Nag, S., Namasivayam, V. (2022). Big Data in Drug Discovery. In: Singh, S. (eds) Machine Learning and Systems Biology in Genomics and Health. Springer, Singapore.
      4. Kumar, R., Winblad, B., Pavlov, P.F. (2019). Hsp90 as a Member of Dicarboxylate Clamp TPR Protein Interaction Network: Implication in Human Diseases and Prospect as a Drug Target. In: Asea, A., Kaur, P. (eds) Heat Shock Protein 90 in Human Diseases and Disorders. Heat Shock Proteins, vol 19. Springer, Cham.
      5. 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.
      6. Bhattarai, S., Kumar, R., Nag, S., & Namasivayam, V. (2022). Big Data in Drug Discovery. In Machine Learning and Systems Biology in Genomics and Health (pp. 17-48). Singapore: Springer Nature Singapore.
      7. Kumar, R., Winblad, B., Pavlov, P.F. (2019). Hsp90 as a Member of Dicarboxylate Clamp TPR Protein Interaction Network: Implication in Human Diseases and Prospect as a Drug Target. In: Asea, A., Kaur, P. (eds) Heat Shock Protein 90 in Human Diseases and Disorders. Heat Shock Proteins, vol 19. Springer, Cham.
      8. Kumar, R., R. Kaur, L. Dahiya and M. Kumar (2018). Vicinal Diaryl Pyrazole: A Therapeutically Potential Molecular Scaffold. Vicinal Diaryl Substituted Heterocycles, Elsevier: 161-189z

      Poster presentations at the conferences

      1. Wang, L., Wojcieszak, J., Kumar, R., Pavlov, P. F., & Winblad, B. (2022). The novel FKBP51‐Hsp90 interaction inhibitor attenuates high‐fat diet induced cognitive impairment. Alzheimer's & Dementia, 18, e065623.
      2. Wojcieszak, J., Wang, L., Kumar, R., Winblad, B., & Pavlov, P. (2022, July). Generation of novel mouse strain lacking interaction between FK506-binding protein 51 and heat shock protein 90. In European journal of neurology (Vol. 29, pp. 322-322). 111 River St, HOBOKEN 07030-5774, NJ USA: Wiley.
      3. Winblad, B., Pavlov, P. F., & Kumar, R. (2020). GMP‐1 and its analogues bind Cu2+ and Zn2+ and protect neurons against amyloid beta toxicity: Nonhuman/Lead optimization studies. Alzheimer's & Dementia, 16, e044510.
      4. Wang, L., Pavlov, P. F., Kumar, R., & Winblad, B. (2020). FKBP51‐Hsp90 complex as a novel therapeutic target for Alzheimer’s disease: Nonhuman/Target identification and validation studies: Other. Alzheimer's & Dementia, 16, e042684. 
      5. Pavlov, P., Wang, L., Kumar, R., & Winblad, B. (2020). Effect of molecular chaperone network modulators treatment on energy and tau metabolism in human cells: Nonhuman/Target identification and validation studies: Other. Alzheimer's & Dementia, 16, e043133. 
      6. Winblad, B., Pavlov, P. F., & Kumar, R. (2020, July). GMP-1 and its analogues bind Cu 2+ and Zn 2+ and protect neurons against amyloid beta toxicity. In 2020 Alzheimer's Association International Conference. ALZ.
      7. Wang, L., Kumar, R., & Winblad, B. (2020, July). Effect of molecular chaperone network modulators treatment on energy and tau metabolism in human cells. In 2020 Alzheimer's Association International Conference. ALZ.
      8. Wang, L., Pavlov, P. F., Kumar, R., Winblad, B., (2020) FKBP51-Hsp90 complex as a novel therapeutic target for Alzheimer’s disease. 2020 Alzheimer's Association International Conference 
      9. Winblad, B., Kumar, R., & Pavlov, P. F. (2019). P4‐034: therapeutic targeting of fkbp51 co‐chaperone for potential anti‐tau therapy for Alzheimer's disease. Alzheimer's & dementia, 15, p1287-p1288. 
      10. Winblad, B., Kumar, R., & Pavlov, P. (2019, July). Exploration of dcTPR network to inform biological insight in neurodegenerative diseases. In European journal of neurology (vol. 26, pp. 564-564). 111 River St, hoboken 07030-5774, NJ USA: Wiley. 
      11. Murumkar, P., Yadav, M. R., Darreh-Shori, T., Kumar, R., Kumar, A., Langstrom, B., Tamboli, R.,Shindore, M., & Dash, R. C. (2019). discovery of novel small molecules for the treatment of alzheimer's disease. Alzheimer's & Dementia, 15(7), P269.
      12. Kumar, A., Murumkar, P., Kumar, R., Yadav, M. R., & Darreh-Shori, T. (2019). P3‐108: chat potentiating ligands (cpls): a novel therapeutic strategy for the treatment of alzheimer's disease. Alzheimer's & Dementia, 15, P971-P971.

      Invited talks

      1. Invited lecture on “Introduction to Molecular Dynamics Simulations and its applications in drug discovery and development”, at Shree S. K. Patel College of Pharmaceutical Education and Research, Ganpat University, Gujarat in a SERB sponsored workshop on “Hands-on training on CADD tools” on 16 July, 2022.
      2. Invited lecture on “Open Source Tools for Pharmacy Education and Research”, at National Institute of Technical Teachers Training and Research (NITTTR), Chandigarh in short-term course on "Latest Practices in Pharmacy Education” on 01-09-2022.  
      3. Invited lecture on “Artificial Intelligence in Pharmacy Practice” at National Institute of Technical Teachers Training and Research (NITTTR), Chandigarh in short-term course on "Latest Practices in Pharmacy Education” on 31-08-2022.
      4. Invited lecture on “Best Practices in Computational Chemistry Research” at Faculty Development Programme at IFTM University, Moradabad on 25-11-2021.
      5. Invited lecture on “Emerging Computational Tools in Drug Discovery” at IIT(BHU), Varanasi in a “Agripreneurship Orientation Program (AOP), RKVY-RAFTAAR Agri-Businessss Incubator” on 06-11-2021.
      6. Invited lecture on “Emerging Computational Tools in Drug Discovery” at IIT(BHU), Varanasi in “online training sessions for the 3rd COHORT of Agri-preneurs at RKVY-RAFTAAR Agri-Businessss Incubator” on 28-10-2020.
      7. Invited lecture on “e-Tools for Pharmacy Education & Research: Role in Current Pandemic Situation”, at National Institute of Technical Teachers Training and Research (NITTTR), Chandigarh in short-term course on "Advances in Pharmacy Education” on 26-08-2021.
      8. Invited lecture on “Machine learning based tools for prediction of Blood-Brain-Barrier permeation: application in CNS drug discovery” at Roland Institute of Pharmaceutical Sciences, Berhampur (Odisha) in a faculty development Programme (FDP) entitled “ Emerging Trends in Drug Design and Development”on 19-03-2021
      9. Invited lecture on “Machine learning based tools for prediction of Blood-Brain-Barrier permeation of lead compounds: Application and boundaries” at ASBASJS Memorial College of Pharmacy, Bela, Rupnagar-140111 (Punjab), India on AICTE Sponsored Online Short Term Training Programme entitled “Computer Aided Drug Designing: A Customized and Innovative Solution to the Greatest Challenges in Chemistry” on 16-01-2021
      10. Invited lecture on “Structure based design and development of novel therapeutics for neurodegenerative disorders” at Eminent College of Pharmaceutical Technology, Barasat, Kolkata, WB in “Young Researcher’s Summit, 2020” on 2020-07-29. 
      11. Invited lecture on “Structure based design and discovery of novel therapeutics for neurodegenerative disorders” at Agra Public Pharmacy College, Agra on 2020-02-29.
      12. Invited lecture on “Modern Methods for Studying Protein-Ligand interactions” at IIT BHU in a “Annual Refresher Programme in Teaching (ARPIT-2019) course for Pharmacy discipline” on 2019-12-27.
      13. Invited lecture on “Structure Based Discovery and Development of Novel Therapeutics for Alzheimer's Disease” in “4th IBRO/APRC Chandigarh Neuroscience School” at Panjab University, Chandigarh, India on 2019-11-11
      14. Invited lecture on “Artificial Intelligence based methods for prediction of Blood-Brain-Barrier permeation of lead compounds” in “IBRO-APRC Associate School on Blood-Brain-Barrier: From Basic Physiology to Neurological Disorders” at Panjab University Chandigarh on 2019-11-09.

      For prospective postdocs

      • If you are motivated researcher with a PhD degree in medicinal chemistry or related field, keep an eye on this page for a vacancy. You are welcome to apply for your own postdoctoral fellowship such as NPDF. A highly useful database of research funding opportunities hosted by NCBS, TIFR can be found here.

      For prospective PhD

      • PhD admissions are made twice in a year on institute sponsored seat and detailed information can be found at this link. Candidates having their own fellowships such as CSIR SRF, ICMR SRF, DST Inspire, RGNF etc. are encouraged to apply. 

      For internships

      • If you are looking forward to a 2-3 months internship in the field of computational drug design/ medicinal chemistry, do not hesitate to email me for an informal inquiry.