rajnish.phe's picture
Dr. Rajnish
Assistant Professor
Department of Pharmaceutical Engineering and Technology, IIT(BHU)
Rajnish.phe@iitbhu.ac.in
+91 542-7165766
Area of Interest: 
Pharmaceutical & Medicinal Chemistry

I am working as an Assistant Professor in the Department of Pharmaceutical Engineering & Technology at Indian Institute of Technology (BHU), Varanasi since November, 2019. I obtained my PhD 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 PhD thesis defence 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 and worked with Prof. Taher Darreh-Shori and Prof. Bengt Winblad. In June 2019, I accepted an Assistant Professor position at Centre for Alzheimer Research, Karolinska Institutet, Stockholm, Sweden and moved to India in November, 2019.
I have also been awarded with 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 design, synthesis and evaluation of potential therapeutics for the treatment of neurodegenrative disease and to tackle antimicrobial resistance.
 

Memberships
Indian Society of Chemists and Biologists Life Member
Association of Pharmaceutical Teachers of India Life Member
Indian Pharmacy Graduates Association Life Member
Swedish Neuroscience Society Regular Member

 

Our current research work is spread around the following themes.

Synthesis of nature-inspired small molecules as potential therapeutics for neurodegerative diseases.
AlphaScreen assay for screening Protein-Protein interaction inhibitors
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With inhibitor (no signal)
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Without inhibitor (signal)
Discovery and development of PET/SPECT tracers for early diagnosis of Alzheimer's disease  
Exploring the druggability of Intrinsically Disordered Proteins using biomolecular simulations and biophysical methods
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Augmented reality and 3D printing for chemical education  

 

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

 

    Research Grants
    S. No. Title  Funding Agency Role Amount Duration
    01. 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 (Ongoing)
    02. 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 Jan, 2020 - Jan, 2021 (Completed)
    03. 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 (Ongoing)
    04. 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)
    05. 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)
    06.   Sigurd and Elsa Goljes Memory Foundation Principal Investigator 40000 SEK ~ 3.5 Lakhs INR Jan, 2017- Dec 2018 (Completed)
    07.   Gun and Bertil Stohnes foundation Principal Investigator 120000 SEK ~ 10.25 Lakhs INR 2014-2018
    08.   Lars Hiertas Memory foundation Principal Investigator 100000 SEK ~ 8.5 Lakhs INR  2016-2017
    09.   Tore Nilsons foundation for medical research; kr; Principal Investigator 130000 SEK ~ 11.15 Lakhs INR 2015-2016
    10.   Foundation for old servants Principal Investigator 280000 SEK ~ 8.5 Lakhs INR 2015, 2017-2018
    11.   Gunvor and Josef Aners foundation Principal Investigator 150000 SEK ~ 12.85 Lakhs INR 2016-2018
    12.   Foundation for Geriatric Diseases at KI Principal Investigator 475 000 SEK ~ 40.5 Lakhs INR 2016-2019
    13.   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 
    01. Wenner-Gren Foundation Travel Award, Stockholm, Sweden 11th Clinical Trials on Alzheimer’s Disease (CTAD2018), Barcelona, Spain, October 24-27, 2018 8,000 kr
    02. Karolinska Institutet Travel Award, Stockholm, Sweden 253rd American Chemical Society National Meeting & Exposition, San Francisco, California, USA, April 2-6, 2017 10,500 kr;
    03. 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;
    04. Karolinska Institutet Travel Award, Stockholm, Sweden 249th American Chemical Society National Meeting & Exposition, Denver, Colorado, USA, March 22-26, 2015 6,700 kr
    05. 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
    Award
    01. B.P. Doctor Young Investigator Award, 2016, XVth International Symposium on Cholinergic Mechanisms, October 16-20, Marseille, France
    Current Members
    Ph.D. Candidates 
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    Bhanuranjan Das

    Research Interests
    • Development of novel methodologies for C-C and C-N bond formation
    • Synthesis of nature-inspired small molecules as lead candidates for neurotherapeutic applications
    • Structural modifications for improving solubility of hit and lead compounds
    • Multi-parametric optimiazation of lead compounds

    Email: bhanuranjandas.rs.phe20@itbhu.ac.in

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    Anurag TK Baidya

    Research Interests
    • Development of in silico tools for identification of fingerprints for Organic Cation Transporter substrate activity
    • QSAR modelling, Molecular Dynamics Simulations, Consensus modelling approaches towards drug discovery for potent lead compounds
    • Computer aided drug design and synthesis of novel  Choline AcetylTransferase inhibitor as therapeutics for neurodegenerative diseases

    Email: anuragtkbaidya.rs.phe20@itbhu.ac.in 

    Master Thesis Students (M.Tech/IDD)
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    Alen T. Mathew
    Research Interests
    • Understanding protein misfolding in neurodegenerative diseases using enhanced sampling simulations
    • Computer assisted design and synthesis of neurotherapeutics

    Email: alentmathew.phe20@itbhu.ac.in 

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    Gokul S. Pradeep
    Research Interests
    • AI/ML assisted drug design
    • Medical image classification with CN

    Email: gokuls.pradeep.phe17@itbhu.ac.in

    Past Members
    Bharti M. Pharm. 2019-2021 (Pharmaceutical Chemistry)
    Thesis title "Identification of structural requirement for prediction of inhibitory activity for AChE inhibitors through Monte Carlo based QSAR"
    Lab Interns
    Aditi Malviya M.Sc. (Bioinformatics), 2018-2020, Jamia Millia Islamia, New Delhi
    Identification of novel Dual specificity tyrosine-phosphorylation-regulated kinase 1A (DYRK1) inhibitors using molecular docking and molecular dynamics
    Ayushi Malviya M.Sc. (Bioinformatics), 2018-2020, Jamia Millia Islamia, New Delhi
    Structure based identification and molecular dynamics studies of novel SARS-Cov-2 inhibitors
    Peer reviewed publications
    2021
    39. Kaur, R.; Kumar, R.; Dogra, N.; Yadav, A. K., 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 2022, 1247, 131266.
    38. Wang, L.; Bharti; Kumar, R.; Pavlov, P. F.; Winblad, B., Small molecule therapeutics for tauopathy in Alzheimer’s disease: Walking on the path of most resistance. European Journal of Medicinal Chemistry 2021, 209, 112915.
    37. Wang, L.; Bergkvist, L.; Kumar, R.; Winblad, B.; Pavlov, P. F. Studies of Chaperone-Cochaperone Interactions using Homogenous Bead-Based Assay J Vis Exp [Online], 2021. PubMed.
    36. Uniyal, A.; Shantanu, P. A.; Vaidya, S.; Belinskaia, D. A.; Shestakova, N. N.; Kumar, R.; Singh, S.; Tiwari, V., Tozasertib Attenuates Neuropathic Pain by Interfering with Aurora Kinase and KIF11 Mediated Nociception. ACS Chemical Neuroscience 2021, 12 (11), 1948-1960.
    35. Rangaswamy, S.; Saklani, M.; Kumar, R.; Mathur, R.; Kaul, A.; Tiwari, A. K.; Kaur-Ghuman, S.; Mishra, A. K.; Varshney, R., A Homobivalent SPECT Radioligand - Serinol Appended Methoxyphenyl Piperazine Derivative for Serotonin Receptor Imaging**. ChemistrySelect 2021, 6 (23), 5670-5677.
    34. Pathania, A.; Kumar, R.; Sandhir, R., Hydroxytyrosol as anti-parkinsonian molecule: Assessment using in-silico and MPTP-induced Parkinson’s disease model. Biomedicine & Pharmacotherapy 2021, 139, 111525.
    33. Kaur, R.; Kumar, R.; Dogra, N.; Kumar, A.; Yadav, A. K.; Kumar, M., Synthesis and studies of thiazolidinedione–isatin hybrids as α-glucosidase inhibitors for management of diabetes. Future Medicinal Chemistry 2021, 13 (5), 457-485.
    2020-2010
    32. Uniyal, A.; Mahapatra, M. K.; Tiwari, V.; Sandhir, R.; Kumar, R., 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 2020, 1-17.
    31. Kumar, R.; Pavlov, P. F.; Winblad, B., Metal Binding by GMP-1 and Its Pyrimido [1, 2]benzimidazole Analogs Confirms Protection Against Amyloid-β Associated Neurotoxicity. Journal of Alzheimer's Disease 2020, 73, 695-705.
    30. Kumar, R.; Kumar, A.; Nordberg, A.; Långström, B.; Darreh-Shori, T., 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 2020, 16 (7), 1031-1042.
    29. Kumar, A.; Kumar, R.; Flanagan, J.; Långström, B.; Björndahl, L.; Darreh-Shori, T., 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 2020, 182, 114212.
    28. Kumar, A.; Lana, E.; Kumar, R.; Lithner, C. U.; Darreh-Shori, T., Soluble Aβ42 Acts as Allosteric Activator of the Core Cholinergic Enzyme Choline Acetyltransferase. Frontiers in Molecular Neuroscience 2018, 11 (327).
    27. Yadav, P.; Lal, K.; Kumar, L.; Kumar, A.; Kumar, A.; Paul, A. K.; Kumar, R., Synthesis, crystal structure and antimicrobial potential of some fluorinated chalcone-1,2,3-triazole conjugates. European Journal of Medicinal Chemistry 2018, 155, 263-274.
    26. Mahapatra, M. K.; Kumar, R.; Kumar, M., Exploring sulfonate esters of 5-arylidene thiazolidine-2,4-diones as PTP1B inhibitors with anti-hyperglycemic activity. Medicinal Chemistry Research 2018, 27 (2), 476-487.
    25. Mahapatra, M. K.; Bera, K.; Singh, D. V.; Kumar, R.; Kumar, M., In silico modelling and molecular dynamics simulation studies of thiazolidine based PTP1B inhibitors. Journal of Biomolecular Structure and Dynamics 2018, 36 (5), 1195-1211.
    24. Bernadotte, A.; Kumar, R.; Winblad, B.; Pavlov, P. F., In silico identification and biochemical characterization of the human dicarboxylate clamp TPR protein interaction network. FEBS Open Bio 2018, 8 (11), 1830-1843.
    23. Mahapatra, M. K.; Kumar, R.; Kumar, M., Synthesis, biological evaluation and in silico studies of 5-(3-methoxybenzylidene)thiazolidine-2,4-dione analogues as PTP1B inhibitors. Bioorganic Chemistry 2017, 71, 1-9.
    22. Mahapatra, M. K.; Kumar, R.; Kumar, M., N-alkylated thiazolidine-2,4-dione analogs as PTP1B inhibitors: synthesis, biological activity, and docking studies. Medicinal Chemistry Research 2017, 26 (6), 1176-1183.
    21. Kumar, R.; Moche, M.; Winblad, B.; Pavlov, P. F., Combined x-ray crystallography and computational modeling approach to investigate the Hsp90 C-terminal peptide binding to FKBP51. Scientific Reports 2017, 7 (1), 14288.
    20. Kumar, R.; Kumar, A.; Långström, B.; Darreh-Shori, T., Discovery of novel choline acetyltransferase inhibitors using structure-based virtual screening. Scientific Reports 2017, 7 (1), 16287.
    19. Yadav, A.; Kumar, R.; Sunkaria, A.; Singhal, N.; Kumar, M.; Sandhir, R., Evaluation of potential flavonoid inhibitors of glyoxalase-I based on virtual screening and in vitro studies. Journal of Biomolecular Structure and Dynamics 2016, 34 (5), 993-1007.
    18. Kumar, R.; Långström, B.; Darreh-Shori, T., Novel ligands of Choline Acetyltransferase designed by in silico molecular docking, hologram QSAR and lead optimization. Scientific Reports 2016, 6 (1), 31247.
    17. Kumar, R.; Chauhan, P.; Malla, P.; K. Mahapatra, M.; W. Hartmann, R.; Haupenthal, J.; Kumar, M., Synthesis, Biological Evaluation and in silico Studies of Novel 5α-aza-Bhomo-3,5-secosteroids as Potential 5-reductase Inhibitors. Letters in Drug Design & Discovery 2016, 13 (9), 869-878.
    16. Aggarwal, S.; Mahapatra, M. K.; Kumar, R.; Bhardwaj, T. R.; Hartmann, R. W.; Haupenthal, J.; Kumar, M., Synthesis and biological evaluation of 3-tetrazolo steroidal analogs: Novel class of 5α-reductase inhibitors. Bioorganic & Medicinal Chemistry 2016, 24 (4), 779-788.
    15. Kumar, R.; Nordberg, A.; Darreh-Shori, T., Amyloid-β peptides act as allosteric modulators of cholinergic signalling through formation of soluble BAβACs. Brain 2015, 139 (1), 174-192.
    14. Kumar, L.; Chhibber, S.; Kumar, R.; Kumar, M.; Harjai, K., Zingerone silences quorum sensing and attenuates virulence of Pseudomonas aeruginosa. Fitoterapia 2015, 102, 84-95.
    13. Malla, P.; Kumar, R.; Mattewal, S. K.; Mahapatra, M. K.; Kumar, M., A paradigm for development of novel PTP 1B inhibitors: Pharmacophore modelling, atom-based 3D-QSAR and docking studies. Medicinal Chemistry Research 2014, 23 (2), 927-938.
    12. Malla, P.; Kumar, R.; Mahapatra, M. K.; Kumar, M., Ramping Glucosuria for Management of Type 2 Diabetes Mellitus: An Emerging Cynosure. Medicinal Research Reviews 2014, 34 (6), 1146-1167.
    11. Mahapatra, M. K.; Kumar, R.; Malla, P.; Kumar, M., In silico accounting of novel pyridazine analogues as h-PTP 1B inhibitors: pharmacophore modelling, atom-based 3D QSAR and docking studies. Medicinal Chemistry Research 2014, 23 (6), 2701-2711.
    10. Verma, A.; Kumar, R.; Kumar, M., Ezogabine: Development and Role in the Management of Epileptic Seizures. Mini Reviews in Medicinal Chemistry 2013, 13 (5), 697-705.
    09. Malla, P.; Kumar, R.; Kumar, M., Pharmacophore Modeling, Atom Based 3D-QSAR and Docking Studies of Protein Tyrosine Phosphatase 1B Inhibitors. Letters in Drug Design & Discovery 2013, 10 (4), 303-319.
    08. Malla, P.; Kumar, R.; Kumar, M., Validation of Formylchromane Derivatives as Protein Tyrosine Phosphatase 1B Inhibitors by Pharmacophore Modeling, Atom-Based 3D-QSAR and Docking Studies. Chemical Biology & Drug Design 2013, 82 (1), 71-80.
    07. Kumar, R.; Malla, P.; Verma, A.; Kumar, M., Design of potent human steroid 5α-reductase inhibitors: 3D-QSAR CoMFA, CoMSIA and docking studies. Medicinal Chemistry Research 2013, 22 (10), 4568-4580.
    06. Kumar, R.; Malla, P.; Kumar, M., Advances in the design and discovery of drugs for the treatment of prostatic hyperplasia. Expert Opinion on Drug Discovery 2013, 8 (8), 1013-1027.
    05. Kumar, R.; Kumar, M., 3D-QSAR CoMFA and CoMSIA studies for design of potent human steroid 5α-reductase inhibitors. Medicinal Chemistry Research 2013, 22 (1), 105-114.
    04. Malla, P.; Kumar, R.; Kumar, M., Accounting of ligand–receptor interactions to explore and design novel architecture for PTP 1B inhibition: a legitimate approach. Journal of Chemometrics 2012, 26 (11-12), 576-584.
    03. Kaushik, D.; Kumar, R.; Khan, S. A.; Chawla, G., Pharmacological screening for anti-inflammatory, analgesic activity of pyrazolyl derivatives along with molecular docking studies. Medicinal Chemistry Research 2012, 21 (11), 3646-3655.
    02. Kumar, R.; Kumar, A.; Jain, S.; Kaushik, D., 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 2011, 46 (9), 3543-3550.
    01. Kaushik, D.; Kumar, R.; Saxena, A. K., QSAR studies of benzofuran/benzothiophene biphenyl derivatives as inhibitors of PTPase-1B. J Pharm Bioallied Sci 2010, 2 (1), 27-31.
    Book Chapters
    02. 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.
    01. 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.
    PDB depositions
    02. 5NJX: Human FKBP51 protein in complex with C-terminal peptide of Human HSP 90-alpha.
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    01. 5OMP: Human FKBP5 protein in apo form.
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    Patents
      Detail Status
    01. UK patent application (24 March, 2017, KARBX/P60707GB) Published
    Invited talks
    06. "e-Tools for Pharmacy Education & Research: Role in Current Pandemic Situation" at Online Short Term Course On ‘Advances in Pharmacy Education at NITTTR, Chandigarh, August 23-27, 2021
    05. "Machine learning based tools for prediction of Blood-Brain-Barrier permeation: application in CNS drug discovery" at AICTE Sponsored STTP at Roland Institute of Pharmaceutical Sciences, Berhampur, Odisha, March 19, 2021.
    04 Machine learning based tools for prediction of Blood-Brain-Barrier permeation of lead compounds: application and boundaries” at AICTE Sponsored STTP at ASBASJS Memorial College of Pharmacy, Bela, Rupnagar, Punjab, January 16, 2021
    03. "Structure based design and discovery of novel therapeutics for neurodegenerative disorders" at national seminar on Contemporary challenges in drug discovery and development, Agra Public Pharmacy College, Agra, February 29, 2020
    02. "Artificial Intelligence based methods for prediction of Blood-Brain-Barrier permeation of lead compounds" at IBRO-APRC Associate School on the theme “Blood-Brain-Barrier: From Basic Physiology to Neurological Disorders”, Panjab University, Chandigarh, November 4-9, 2019
    01. "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

     

    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.