Faculty Department

Kuldeep Kumar Roy

Kuldeep Kumar Roy

Associate Professor


  • Ph.D., July 2012, Jawaharlal Nehru University, New Delhi & CSIR – Central Drug Research Institute (CSIR – CDRI), Lucknow, India
  • M.Pharm. in Pharm. Chemistry, May 2007, BIT Mesra, Jharkhand, India
  • B.Pharm., May 2005, BIT Mesra, Jharkhand, India

Career Graph:

  • Ph.D. degree awarded in 2012 jointly by the JNU, New Delhi & CSIR-CDRI, Lucknow
  • Postdoctoral studies in United States & Seoul (South Korea) (about 4 years)

Total years in experience: >15 years (including Ph.D. duration)


Duration Position Name of Institute/University/Industry
12/2021-present Pharmaceuticals Cluster Head Department of Pharmaceutical Sciences, School of Health Sciences, UPES, Dehradun, UK, India
7/2021- present Associate Professor Department of Pharmaceutical Sciences, School of Health Sciences, UPES, Dehradun, UK, India
9/2020- 6/2021 Associate Professor School of Medical Science, Adamas University, Kolkata, WB, India
4/2016-9/2020 Assistant Professor NIPER, Kolkata, WB, India
6/2013-4/2016 Postdoctoral Res. Associate University of Mississippi, Department of Biomolecular Sciences, MS, USA
9/2012-4/2013 Postdoctoral Researcher Ewha W. University, Department of Pharma. Sciences, Seoul, S. Korea
2/2008-4/2009 ICMR Direct-SRF CSIR-Central Drug Research Institute, Lucknow, UP, India
8/2007-2/2008 Scientist-II Torrent Research Centre, Torrent Pharmaceuticals Ltd., Gujarat, India

Funded Research Projects (Extra-mural):


  • SRG/2021/001734: Rational design, synthesis and biological evaluation of novel substituted benzo[d]imidazo[2,1-b]thiazole derivatives as antimycobacterial agents targeting the mycobacterial oxidative phosphorylation pathway. 27/01/2022 – 26/01/2024. Rs. 28,30,040; PI: KK Roy (Approved by SERB, DST, Govt. of India)


  • MCB140248: Computational insights into the characteristic features of the active state 3D structure of the human CB2 receptor, mode of agonist recognition and agonist-induced conformational changes during receptor activation. A startup allocation grant for using the “Extreme Science and Engineering Discovery Environment (XSEDE)” resources. SUs 100000. PI: KK Roy, Co-PI: Robert J. Doerksen. 09/23/2014-09/22/2015.
  • 45/48/2007/Pha/BMS: Molecular modeling studies and synthesis of potential Alzheimer’s disease (AD) therapeutics. Indian Council of Medical Research (ICMR), New Delhi (India). 02/01/2008-01/31/2011. Rs. 6.25 lakhs. Investigator: KK Roy, Mentor: A. K. Saxena
  • 31/4(1033)/2010-EMR-I:    Design and synthesis of conformationally restricted analogues of rivastigmine as anti-Alzheimer agent. Council of Scientific and Industrial Research (CSIR), New Delhi (India). 03/01/2010-02/30/2013. Rs. 6.25 lakhs. Investigator: KK Roy, Mentor: A. K. Saxena


  • Contribution:
    • Discovery of pre-clinical candidates for Alzheimer’s disease (Patent details: WO2012111021-A8, US20130324573-A1), for drug-resistant and/or latent tuberculosis (WO2013102936-A1 and WO2012164572-A1)
    • Knowledge addition to the public domain by publishing several (>38) peer-reviewed international articles.
  • Interests: Structural bioinformatics, computer-aided drug design and medicinal chemistry for new drug discovery and drug repurposing for diseases of unmet need, and/or neglected diseases.


  • D Parashar, A Singh, S Gupta, A Sharma, MK Sharma, KK Roy, SC Chauhan, VK Kashyap. Emerging Roles and Potential Applications of Non-Coding RNAs in Cervical cancer. Genes. Accepted. July 2022. Impact factor (2021): 4.141
  • A Roy, T Sarkar, S Datta, A Maiti, M Chakrabarti, T Mondal, C Mondal, A Banerjee, S Roy, S Mukherjee, P Muley, S Chakraborty, M Banerjee, M Kundu*, KK Roy*. Structure‐based discovery of (S)‐2‐amino‐6‐(4‐fluorobenzyl)‐5, 6, 11, 11a‐tetrahydro‐1H‐imidazo [1', 5': 1, 6] pyrido [3, 4‐b] indole‐1, 3 (2H)‐dione as low nanomolar, orally bioavailable autotaxin inhibitor. Chem. Biol. Drug Des. 2022 (Accepted, in press). DOI: 10.1111/cbdd.14017. (*Corresponding author). Impact factor (2021): 2.873
  • R Reetu, A Garg, KK Roy, A Roy, S Gupta, CC Malakar. "In-silico studies for targeting PPARγ for the Type II Diabetes Mellitus." Materials Today: Proceedings, 2022, ISSN 2214-7853, (In press, corrected proof) https://doi.org/10.1016/j.matpr.2022.01.299. Cite score (2021): 2.4
  • A Garg, K Kant, KK Roy, A Sahoo, CC Malakar, S Gupta. Docking-based evaluation against Human Tankyrase-1 and Tankyrase-2 enzyme, Materials Today: Proceedings, 2022, ISSN 2214-7853, https://doi.org/10.1016/j.matpr.2022.03.095. Cite score (2021): 2.4
  • Mushtaq A. Wani and KK Roy*. “Development and validation of consensus machine learning-based models for the prediction of novel small molecules as potential anti-tubercular agents”, Mol. Divers. 2021 (Accepted, in press). DOI: 10.1007/s11030-021-10238-y. (*Corresponding author). Impact factor (2021): 3.364.
  • Bharathi and KK Roy*. “Structural basis for the binding of a selective inverse agonist AF64394 with the human G-protein coupled receptor 3 (GPR3)”, J. Biomol. Struct. Dyn. 2021 (Accepted, in press). DOI: 10.1080/07391102.2021.1940282. (*Corresponding author). Impact factor (2021): 5.235.
  • Mushtaq A. Wani, Prabha Garg and KK Roy*. “Machine learning-enabled predictive modelling to precisely identify the antimicrobial peptides”, Medical & Biological Engineering & Computing 2021, 59, 2397–2408 DOI: 10.1007/s11517-021-02443-6. (*Corresponding author). Impact factor (2021): 3.0
  • KK Roy* and Mushtaq A. Wani. “Emerging opportunities of exploiting mycobacterial electron transport chain pathway for drug-resistant tuberculosis drug discovery”. Expert Opin. Drug Discov. 15, 231-241 (2020). [*Corresponding Author]. Impact factor (2021): 7.05.
  • KS Kodidasu, R Velayutham, and KK Roy*. “A systematic computational analysis of human matrix metalloproteinase 13 (MMP-13) crystal structures and structure-based identification of prospective drug candidates as MMP-13 inhibitors repurposable for osteoarthritis”, J.  Biomol. Struct. Dyn. 38, 3074-3086 (2020). DOI: 10.1080/07391102.2019.1651221. (*Corresponding author). Impact factor (2021): 5.235.
  • S Tripathi, Q Feng, L Liu, D Levin, KK Roy, RJ Doerksen, S Baerson, X Shi, X Pan, W-H Xu, X-C Li, A Clark, A Agarwal. “Puupehenone, a marine sponge-derived sesquiterpene quinone, potentiates the antifungal drug Caspofungin by disrupting Hsp90 activity and the cell wall integrity pathway”, mSphere 5, e00818-19 (2020). DOI: 10.1128/mSphere.00818-19. Impact factor (2021): 4.389.
  • A Roy, M Kundu, P Dhar, A Chakraborty, S Mukherjee, J Naskar, C Rarhi, R Barik, SK Mondal, M Ahmad Wani, R Gajbhiye, KK Roy, A Maiti, P Manna, S Adhikari. “Novel pyrimidinone derivatives show anticancer activity and induce apoptosis: Synthesis, SAR and putative binding mode”, ChemistrySelect 5, 4559-4566 (2020). DOI: 10.1002/slct.202000208. Impact factor (2021): 2.307.
  • P Pandey#, KK Roy# and RJ Doerksen. [#Equal contribution]. “Negative Allosteric Modulators of Cannabinoid Receptor 2: Protein Modeling, Binding Site Identification and Molecular Dynamics Simulations in the Presence of an Orthosteric Agonist”, J.  Biomol. Struct. Dyn. 38, 32-47 (2020). DOI: 10.1080/07391102.2019.1567384. Impact factor (2021): 5.235.
  • A Das, A Maiti, M Kundu, KK Roy, I Ansary. “Dibenzo[b,e]azepin-6-ones and Seven-Membered Sultam Derivatives: Convenient Synthesis via Palladium-Catalyzed Regioselective Intramolecular Heck Reaction and Application towards Drug-Like Small Molecules”, Synthesis, 51, 3231–3240 (2019). DOI: 10.1055/s-0037-1611548. Impact factor (2021): 2.97.
  • PD Wakchaure, R Velayutham, and KK Roy*. “Structure investigation, enrichment analysis and structure-based repurposing of FDA-approved drugs as inhibitors of BET-BRD4”, J.  Biomol. Struct. Dyn. 37, 3048-3057 (2019). DOI: 10.1080/07391102.2018.1507838 (*Corresponding author). Impact factor (2021): 5.235.
  • P Pandey; KK Roy; H Liu; G Ma; S Pettaway; WF Alsharif; RS Gadepalli; JM Rimoldi; CR McCurdy; SJ Cutler and RJ Doerksen. “Structure-based identification of potent natural product chemotypes as cannabinoid receptor 1 inverse agonists”, Molecules 23, pii: E2630 (2018). DOI: 10.3390/molecules23102630. Impact factor (2021): 4.927.
  • MF Sowaileh; AE Salyer; KK Roy; JP John; JR Woods; RJ Doerksen; GH Hockerman; DA Colby. “Agonists of the γ-aminobutyric acid type B (GABAB) receptor derived from β-hydroxy and β-amino difluoromethyl ketones”, Bioorg Med Chem Lett. 28, 2697-2700 (2018). DOI: 10.1016/j.bmcl.2018.04.003. Impact factor (2021): 2.94.
  • J Pressly; SM Mustafa; A Sahar; P Pandey; KK Roy; RJ Doerksen; B Moore and F Park. “Selective cannabinoid 2 receptor stimulation reduces tubular epithelial cell injury following renal ischemia-reperfusion injury”, J.  Pharmacol. Exp. Ther. 364, 287–299 (2018). DOI: 10.1124/jpet.117.245522. Impact factor (2021): 4.402.
  • GC Brandão; FCR Missias; LM Arantes; LF Soares; KK Roy; RJ Doerksen; ABD Oliveira; GR Pereira. “Antimalarial naphthoquinones. Synthesis via click chemistry, in vitro activity, docking to PfDHODH and SAR of lapachol-based compounds”, J. Med. Chem. 145, 190–205 (2018). DOI: 10.1016/j.ejmech.2017.12.051. Impact factor (2021): 7.088.
  • KK Roy. “Targeting the active sites of malarial proteases for antimalarial drug discovery: Approaches, progress and challenges”, Int. J. Antimicrob. Agents. 50, 287-302 (2017). DOI: 10.1016/j.ijantimicag.2017.04.006. Impact factor (2021): 15.441.
  • KM Brown; KK Roy; GH Hockerman; RJ Doerksen and DA Colby. “Activation of the γ-aminobutyric acid type B (GABAB) receptor by agonists and positive allosteric modulators”, J.  Med. Chem. 58, 6336-47 (2015). DOI: 10.1021/jm5018913. Impact factor (2021): 8.039.
  • D Kalia; A Kumar KS; G Meena; KP Sethi; R Sharma; P Trivedi; SR Khan; AS Verma; S Singh; S Sharma; KK Roy; R Kant; MY Krishnan; BN Singh; S Sinha; V Chaturvedi; AK Saxena and DK Dikshit. “Synthesis and anti-tubercular activity of conformationally-constrained and bisquinoline analogs of TMC207”. RSC Chem. (Previous name: MedChemComm) 6, 1554–1563 (2015). DOI: 10.1039/C5MD00131E. Impact factor (2021): 4.31.
  • S Singh; KK Roy; SR Khan; VK Kashyap; A Sharma; S Jaiswal; SK Sharma; MY Krishnan; V Chaturvedi; J Lal; S Sinha; AD Gupta; R Srivastava and AK Saxena. “Novel, potent, orally bioavailable and selective mycobacterial ATP synthase inhibitors that demonstrated activity against both replicating and non-replicating tuberculosisBioorg. Med. Chem. 23, 742-752 (2015). DOI: 10.1016/j.bmc.2014.12.060. Impact factor (2021): 3.46.
  • P Pandey; KK Roy; H Liu; KM Elokely; S Pettaway; SJ Cutler and RJ Doerksen. Search for cannabinoid receptor 1 antagonists using structure-based virtual screening: identification of natural product hits. Planta Med. 80, PF11 (2014). DOI: 10.1055/s-0034-1382589. Impact factor (2021): 3.00.
  • A Nayak; G Chandra; I Hwang; K Kim; X Hou; HO Kim; PK Sahu; KK Roy; J Yoo; Y Lee; M Cui; S Choi; SM Moss; K Phan; ZG Gao; H Ha; KA Jacobson and LS Jeong. “Synthesis and anti-renal fibrosis activity of conformationally locked truncated 2-Hexynyl-N6-substituted-(N)-methanocarba-nucleosides as A3 adenosine receptor antagonists and partial agonists”, J.  Med. Chem. 57, 1344-1354 (2014). DOI: 10.1021/jm4015313. Impact factor (2021): 8.039.
  • AK Saxena; KK Roy; S Singh; SP Vishnoi; A Kumar; V Kr. Kashyap; L Kremer; R Srivastava and BS Srivastava. “Identification and characterization of inhibitors of Rv3097c – encoded lipase (LipY) of Mycobacterium tuberculosis that selectively inhibit growth of bacilli in hypoxia,” Int.  J. Antimicrob. Agents 42, 27-35 (2013). DOI: 10.1016/j.ijantimicag.2013.03.007. Impact factor (2021): 15.441.
  • SR Khan; S Singh; KK Roy; MS Akhtar; AK Saxena and MY Krishnan.Biological evaluation of novel substituted chloroquinolines targeting mycobacterial ATP synthase,” Int.  J. Antimicrob. Agents. 41, 41–46 (2013). DOI: 10.1016/j.ijantimicag.2012.09.012. Impact factor (2021): 15.441.
  • KK Roy; S Tota, T Tripathi; S Chander; C Nath and AK Saxena. “Lead optimization studies towards the discovery of novel carbamates as potent AChE inhibitors for the potential treatment of Alzheimer's disease,” Bioorg. Med. Chem. 20, 6313–6320 (2012). DOI: 10.1016/j.bmc.2012.09.005. Impact factor (2021): 3.46.
  • AK Saxena; KK Roy. “Hierarchical virtual screening: Identification of potential high affinity and selective β3 –adrenergic receptor agonists,” SAR QSAR Env. Res. 23, 389–407 (2012). DOI: 10.1080/1062936X.2012.664824. Impact factor (2021): 3.681.
  • P Eleftheriou; A Geronikaki; D Hadjipavlou-Litina; P Vicini; O Filz; D Filimonov; V Poroikov; SS Chaudhaery; KK Roy and AK Saxena.Fragment-based design, docking, synthesis, biological evaluation and structure–activity relationships of 2-benzo/benzisothiazolimino–5–aryliden–4-thiazolidinones as cycloxygenase/ lipoxygenase inhibitors,” J. Med. Chem. 47, 111–124 (2012). DOI: 10.1016/j.ejmech.2011.10.029. Impact factor (2021): 7.088.
  • KK Roy and AK Saxena. “Structural basis for the β-adrenergic receptor subtype selectivity of the representative agonists and antagonists,” J.  Chem. Inf. Model. 51, 1405–1422 (2011). doi: 10.1021/ci2000874. Impact factor (2021): 6.162.
  • SS Bhunia; KK Roy and AK Saxena.Profiling the structural determinants for the selectivity of representative factor-Xa and thrombin inhibitors using combined ligand-based and structure-based approaches,” J.  Chem. Inf. Model. 51, 1966–1985 (2011). DOI: 10.1021/ci200185q. Impact factor (2021): 6.162.
  • KK Roy; S Singh and AK Saxena. “Integration-mediated prediction enrichment of quantitative model for Hsp90 inhibitors as anti-cancer agents: 3D-QSAR Study,” Mol. Divers. 15, 477–489 (2011). DOI: 10.1007/s11030-010-9269-y. Impact factor (2021): 3.364.
  • KK Roy; S Singh; SK Sharma; R Srivastava; V Chaturvedi and AK Saxena.Synthesis and biological evaluation of substituted 4-arylthiazol-2-amino derivatives as potent growth inhibitors of replicating Mycobacterium tuberculosis H37RV,” Bioorg. Med. Chem. Lett. 21, 5589–5593 (2011). DOI: 10.1016/j.bmcl.2011.06.076. Impact factor (2021): 2.94.
  • KK Roy; SS Bhunia and AK Saxena.CoMFA, CoMSIA, and docking studies on thiolactone-class of potent anti-malarials: Identification of essential structural features modulating anti-malarial activity,” Chem. Biol. Drug Des. 78, 483–493 (2011). DOI: 10.1111/j.1747-0285.2011.01158.x. Impact factor (2021): 2.873
  • SS Chaudhaery; KK Roy; N Shakya; G Saxena; SR Sammi; A Nazir; C Nath and AK Saxena.Novel carbamates as orally active acetylcholinesterase inhibitors found to improve scopolamine-induced cognition impairment: Pharmacophore-based virtual screening, synthesis and pharmacology,” J.  Med. Chem. 53, 6490–6505 (2010). DOI: 10.1021/jm100573q. Impact factor (2021): 8.039.
  • SS Chaudhaery; KK Roy and AK Saxena. “Consensus superiority of the pharmacophore-based alignment, over maximum common substructure (MCS): 3D-QSAR studies on carbamates as acetylcholinesterase inhibitors,” J.  Chem. Inf. Model. 49, 1590–1601 (2009). DOI: 10.1021/ci900049e. Impact factor (2021): 6.162.
  • N Shakya; KK Roy and AK Saxena.Substituted 1,2,3,4-tetrahydroquinolin-6-yloxypropanes as β3-adrenergic receptor agonists: Design, synthesis, biological evaluation and pharmacophore modeling,” Bioorg. Med. Chem. 17, 830–847 (2009). DOI: 10.1016/j.bmc.2008.11.030. Impact factor (2021): 3.46.
  • KK Roy; A Dixit and AK Saxena.An investigation of structurally diverse carbamates for acetylcholinesterase (AChE) inhibition using 3D-QSAR analysis,” J.  Mol. Graphics Model. 27, 197–208 (2008). DOI: 10.1016/j.jmgm.2008.04.006. Impact factor (2021): 2.942.

UG/PG Projects or Ph.D.s guided:

>15 UG/PG projects, and one Ph.D. (guided) and four Ph.D. (guiding) (as Guide/Co-Guide)


  • R Gundala, H Balutia, R Lavanya, R Velayutham and KK Roy*. HCV NS3 Serine Protease as a drug target for the development of drugs against hepatocellular carcinoma (Liver Cancer). Book Chapter in Cancer Leading Proteases: Structures, Functions, and Inhibition by Elsevier Inc. (Academic Press), Wyman Street, Waltham, MA 02451, USA. 2020, 243. DOI: 10.1016/B978-0-12-818168-3.00009-7.

Professional Memberships/Fellowship:

  • American Chemical Society (Life member)
  • Jharkhand State Pharmacy Council (Registered Pharmacist)
  • Society of Biological Chemists – Kolkata (Life member)
  • Society of Pharmaceutical Education & Research (SPER), India (Life member)

Honours and Achievements:

  • 2021-present: Associate Editor, Section: Technologies and Strategies to Enable Drug Discovery, Frontiers in Drug Discovery journal.
  • 2021-present: Review Editor, Section: Neurological drugs, Frontiers in Drug Discovery journal.
  • 2022: Topic Editor: Use of Computational Tools for Designing Epigenetic Drugs, Frontiers in Drug Discovery journal.
  • Journal Article Referee for International (Elsevier, Frontiers, ACS) journals.
  • The “Swami Vivekananda Faculty award 2019” by NIPER-Kolkata
  • The “Faculty award” by NIPER-Kolkata (2019)
  • The “Certificate of Recognition for the research excellence” by NIPER-Kolkata (2019)
  • Presided/chaired one of the ACS-COMP sessions (Membrane), 249th ACS national meeting, Denver, CO, USA. (2015)
  • MCB140248: Computational insights into the characteristic features of the active state 3D structure of the human CB2 receptor, mode of agonist recognition and agonist-induced conformational changes during receptor activation. A start-up allocation grant for using the “Extreme Science and Engineering Discovery Environment (XSEDE)” resources. PI: KKRoy, Co-PI: Robert J. Doerksen. 09/23/2014-09/22/2015.
  • Best Research Paper of the Year Award in Chemistry from CSIR-CDRI, Lucknow, UP, India (2011)
  • Direct-Senior Research Fellowship (Direct-SRF) from Council of Scientific and Industrial Research (CSIR), New Delhi, India (2010-2013)
  • Direct-Senior Research Fellowship (Direct-SRF) from Indian Council of Medical Research (ICMR), New Delhi, India (2008-2011)
  • National Graduate Aptitude Test in Engineering (GATE) Scholarship from University Grant Commission (UGC), New Delhi, India (2005)
  • Qualified GATE two times (2005 & 2007)

Personal Interests:

  • Playing Volleyball and Cricket
  • Practising Yoga
  • Reading Books and listening to classical music