Dr. Kuldeep Roy

Dr. Kuldeep K. Roy

Dr. Kuldeep K. Roy

Present Address:

Associate Professor
Department of Pharmaceutical Sciences | School of Health Sciences
The University of Petroleum and Energy Studies (UPES)
Dehradun – 248007, Uttarakhand, India

Prior Address:
Assistant Professor & Head
Department of Pharmacoinformatics
National Institute of Pharmaceutical Education and Research
(NIPER)-Kolkata
Kolkata, India
Dr. Roy’s webpage: Google Scholar page
kuldeepkroy@gmail.com

Research Advisor: Robert J. Doerksen

I worked as a postdoctoral fellow in the molecular modeling laboratory of Prof. Doerksen from 6/2013-4/2016. Then I accepted an assistant professor post at NIPER-Kolkata. My area of expertise is computational medicinal chemistry.

EDUCATION

Ph.D. in Medicinal Chemistry, 2/2008–7/2012
JAWAHARLAL NEHRU UNIVERSITY (JNU), NEW DELHI AND CENTRAL DRUG RESEARCH INSTITUTE, LUCKNOW (INDIA)
Supervisor: Dr. Anil. K. Saxena
Thesis: Design and synthesis of potential Alzheimer’s disease (AD) therapeutics and modeling studies on β3-adrnergic receptor (β3-AR) agonists

Master of Pharmacy (M.Pharm.) Specialization in Pharmaceutical Chemistry, 6/2005–5/2007
BIRLA INSTITUTE OF TECHNOLOGY, RANCHI (INDIA); DEPT. OF PHARMACEUTICAL SCIENCES
Dissertation: Computer-aided design and synthesis of carbamate-based acetylcholinesterase inhibitors as anti-Alzheimer agents
Supervisor: Prof. S. Bhattacharya.

Bachelor of Pharmacy (B.Pharm.), 6/2001–5/2005
BIRLA INSTITUTE OF TECHNOLOGY, RANCHI (INDIA); DEPT. OF PHARMACEUTICAL SCIENCES
Dissertation: Novel pyrazolines and their characterization as anti-inflammatory agents
Supervisor: Dr. Venkateshan J.

PUBLICATIONS WHILE IN DOERKSEN LAB

  1. SK Tripathi; Q Feng; L Liu; DE Levin; KK Roy; RJ Doerksen; SR Baerson; X Shi; X Pan; W-H Xu; X-C Li; AM Clark; AK 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). Editor’s Pick. doi: 10.1128/mSphere.00818-19 PMID: 31915228
  2. P Pandey; KK Roy; RJ Doerksen “Negative allosteric modulators of cannabinoid receptor 2: Protein modeling, binding site identification and molecular dynamics simulations in the presence of an orthosteric agonist,” Journal of Biomolecular Structure and Dynamics 38, 32-47 (2020). doi: 10.1080/07391102.2019.1567384 PMID: 30652534
  3. P Pandey; KK Roy; H Liu; G Ma; SA Pettaway; WF Alsharif; RS Gadepalli; JM Rimoldi; CR McCurdy; SJ Cutler; RJ Doerksen “Structure-based identification of potent natural product chemotypes as cannabinoid receptor 1 inverse agonists,” Molecules 23, 2630 (2018). Invited. Special issue on “Hit Generation and Verification for Novel Lead Compounds.” doi: 10.3390/molecules23102630 PMID: 30322136
  4. 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 b-hydroxy and b-amino difluoromethyl ketones,” Bioorganic and Medicinal Chemistry Letters, 28, 2697-2700 (2018). doi: 10.1016/j.bmcl.2018.04.003 PMID: 29657102
  5. GC Brandão; FCR Missias; LM Arantes; LF Soares; KK Roy; RJ Doerksen; A Braga de Oliveira; GR Pereira “Antimalarial naphthoquinones. Synthesis via click chemistry, in vitro activity, docking to PfDHODH and SAR of lapachol-based compounds,” European Journal of Medicinal Chemistry, 145, 191-205 (2018). doi: 10.1016/j.ejmech.2017.12.051 PMID: 29324340
  6. J Pressly; SM Mustafa; AH Abidi; S Alghamdi; P Pandey; KK Roy; RJ Doerksen; BM Moore; F Park “Selective cannabinoid 2 receptor stimulation reduces tubular epithelial cell damage following renal ischemia-reperfusion injury,” Journal of Pharmacology and Experimental Therapeutics, 364, 287-299 (2018). doi: 10.1124/jpet.117.245522 PMID: 29187590 PMCID: PMC5774215
  7. KM Brown; KK Roy; GH Hockerman; RJ Doerksen; DA Colby “Activation of the γ-aminobutyric acid type B (GABAB) receptor by agonists and positive allosteric modulators,” Journal of Medicinal Chemistry, 58, 6336-6347 (2015). (Miniperspective) doi: 10.1021/jm5018913

CONFERENCE ABSTRACTS WHILE IN DOERKSEN LAB

  1. P Pandey, KK Roy, H Liu, KM Elokely, S Pettaway, SJ Cutler, RJ Doerksen “Search for cannabinoid receptor 1 antagonists using structure-based virtual screening: identification of natural product hits.” Planta Medica, 80, PF-11 (2014). doi: 10.1055/s-0034-1382589

ORAL PRESENTATIONS WHILE IN DOERKSEN LAB

  1. P Pandey; KK Roy; RJ Doerksen “Exploring the allosteric inhibitory binding sites for known negative allosteric modulators within the cannabinoid CB2 receptor.” MidSouth Computational Biology and Bioinformatics Society (MCBIOS) Annual Meeting, Memphis TN, Mar 2016. Pankaj won First Place Postdoctoral Oral Presentation.
  2. N Nguyen; KK Roy; RJ Doerksen “Protein structure-based virtual screening for the discovery of novel CB2 receptor agonists.” MidSouth Computational Biology and Bioinformatics Society (MCBIOS) Annual Meeting, Memphis TN, Mar 2016.
  3. P Pandey; KK Roy; RJ Doerksen “Cannabis-derived compounds as cannabinoid receptor modulators: Systematic analysis using molecular docking and binding free-energy studies.” 25th Annual International Cannabinoid Research Society Symposium on the Cannabinoids, Wolfville, NS, Canada, Jun 29-Jul 2, 2015.
  4. P Pandey; KK Roy; RJ Doerksen “Identification and characterization of allosteric site(s) for CB2 negative allosteric modulators (NAMS).” 42nd Annual MALTO Medicinal Chemistry-Pharmacognosy Meeting, Oxford, MS, May 17, 2015.
  5. KK Roy; RJ Doerksen “Investigation of protein targets for antimalarial compounds/drugs with unknown mechanism of action (MOA): Computational approaches.” 3rd University of Mississippi Malaria Symposium. Oxford, MS, Apr 2015.
  6. P Pandey; KK Roy; RJ Doerksen “Identification and characterization of allosteric site(s) for dihydrogambogic acid (DHGA) and trans-β-caryophyllene (TBC) as cannabinoid CB2 allosteric modulators.” 249th American Chemical Society National Meeting, Division of Computers in Chemistry, Denver, CO, Mar 22-26, 2015.
  7. SE Slater; J Kollar; KK Roy; KM Elokely; C-H Lu; S Krishna; RJ Doerksen; MA Avery “Finding a more feasible mechanism of action for artemisinin.” 41st Annual MALTO Medicinal Chemistry-Pharmacognosy Meeting, Memphis, TN, May 18, 2014.
  8. P Pandey; KK Roy; H Liu; KM Elokely; S Pettaway; SJ Cutler; RJ Doerksen “Identification of cannabinoid CB1 ligands through structure-based virtual screening.” 41st Annual MALTO Medicinal Chemistry-Pharmacognosy Meeting, Memphis, TN, May 18, 2014.
  9. P Pandey; KK Roy; RY Patel; RJ Doerksen “Utilizing the ensemble docking method for ranking and selection of representative cannabinoid receptor type 2 (CB2) models.” 2013 Southeast Regional NIH IDeA Meeting, Little Rock, AR, Nov 2013. P Pandey won Best Graduate Student Central Nervous System Oral Presentation award.

POSTER PRESENTATIONS AND DISCUSSIONS WHILE IN DOERKSEN LAB

  1. KK Roy; P Pandey; RJ Doerksen “Cannabinoid receptor modeling and molecular dynamics simulations.” University of Mississippi School of Pharmacy Annual Poster Session, Oxford, MS, Oct 2, 2015.
  2. P Pandey; KK Roy; RJ Doerksen “Search of potential allosteric site(s) in the cannabinoid CB2 receptor for the discovery of novel CB2 allosteric modulators.” University of Mississippi School of Pharmacy Annual Poster Session, Oxford, MS, Oct 2, 2015.
  3. RJ Doerksen, KK Roy, MA Nael, P Pandey “Computational medicinal chemistry capabilities and accomplishments.” University of Mississippi School of Pharmacy Annual Poster Session, Oxford, MS, Oct 2, 2015.
  4. V Gadepalli; P Pandey; KK Roy; SA Ross; I Muhammad; RJ Doerksen “Docking studies on leonotis leonurus and leonurus cardiac derived compounds for their potential activity at CB1 and CB2.” University of Mississippi Medical Center Annual Neuroscience Research Day, May 2015.
  5. KK Roy; P Pandey; RJ Doerksen “Utilizing multiple GPCR templates for modeling of cannabinoid CB1 and CB2 receptors in their active states.” University of Mississippi Medical Center Annual Neuroscience Research Day, May 2015.
  6. P Pandey; KK Roy; H Liu; KM Elokely; S Pettaway; SJ Cutler; RJ Doerksen “Protein structure-based virtual screening: Identification of natural product-derived hits as cannabinoid receptor 1 modulators.” 1st University of Mississippi Neuroscience Research Showcase, Apr 2015. Pankaj won 2nd prize in the general science category.
  7. P Pandey; KK Roy; RJ Doerksen “Protein structure-based virtual screening led to identification of novel natural product-derived hits as cannabinoid receptor 1 modulators.” 249th American Chemical Society National Meeting, Division of Computers in Chemistry, Denver, CO, Mar 2015. Pankaj Pandey won a $1,150 Chemical Computing Group Research Excellence Award in Medicinal Chemistry and a copy of CCG’s MOE (Molecular Operating Environment) software with a one-year license.
  8. KK Roy; P Pandey; RJ Doerksen “Structural insights into the mechanism of activation of the human cannabinoid type 2 (CB2) receptor: Molecular dynamics study of an agonist-bound state.” 249th American Chemical Society National Meeting, Division of Computers in Chemistry, Denver, CO, Mar 2015.
  9. SE Slater; KK Roy; J Kollar; MA Nael; KM Elokely; RJ Doerksen; MA Avery “Determining alternative artemisinin binding sites in PfSERCA.” MidSouth Computational Biology and Bioinformatics Society (MCBIOS) Annual Meeting in Little Rock, AR, Mar 2015. Shuneize Slater won First Place Graduate Student Biological Bioinformatics Poster Presentation.
  10. P Pandey; KK Roy; RJ Doerksen “Identification and characterization of allosteric site(s) for known CB2 allosteric modulators.” University of Mississippi School of Pharmacy Research Day, Nov 2014.
  11. P Pandey; KK Roy; H Liu; KM Elokely; S Pettaway; SJ Cutler; RJ Doerksen “Novel natural product-derived hits as cannabinoid receptor modulators identified through protein structure-based virtual screening.” University of Mississippi School of Pharmacy Research Day, Nov 2014.
  12. KK Roy; DA Colby; RJ Doerksen “Molecular insights into the orthosteric and allosteric modulation of the γ-aminobutyric acid type B (GABAB) receptor.” University of Mississippi School of Pharmacy Research Day, Nov 2014.
  13. KK Roy; AK Agarwal; AM Clark; RJ Doerksen “Computational insights into the protein-ligand interactions of a new antifungal natural product that inhibits the yeast heat shock protein 90 (Hsp90) chaperone.” University of Mississippi School of Pharmacy Research Day, Nov 2014
  14. SE Slater; J Kollar; KK Roy; C-H Lu; S Krishna; RJ Doerksen; MA Avery “Ferrous ion/PfATP6 dual requirement for antimalarial activity: Making strides towards understanding the MOA of artemisinin.” 248th American Chemical Society National Meeting, San Francisco, CA, Division of Medicinal Chemistry, Aug 2014.
  15. P Pandey; KK Roy; H Liu; KM Elokely; S Pettaway; SJ Cutler; RJ Doerksen “Search for cannabinoid receptor 1 antagonists using structure-based virtual screening: identification of natural product hits.” American Society of Pharmacognosy 2014 Annual Meeting, Oxford, MS, Aug 2014.
  16. KK Roy; P Pandey; RJ Doerksen “Computational modeling and simulation of the human cannabinoid CB2 receptor.” NIH, NIGMS Fifth Biennial National IDeA Symposium of Biomedical Research Excellence (NISBRE), Washington, DC, Jun 2014.
  17. V Gadepalli; P Pandey; KK Roy; SA Ross; I Muhammad; RJ Doerksen “Docking studies on Leonotis leonurus and Leonurus cardiaca derived compounds for their potential activity at CB1 and CB2.” 41st Annual MALTO Medicinal Chemistry-Pharmacognosy Meeting, Memphis, TN, May 2014.
  18. RJ Doerksen; AW Boler; KM Elokely; V Gadepalli; H Liu; HM Matalgah; MC Ott; P Pandey; RY Patel; KK Roy; M Yadav “Cannabinoid receptor 1 models for protein structure based drug design of antagonists.” 2013 Southeast Regional NIH IDeA Meeting, Little Rock, AR, Nov 2013.
  19. V Gadepalli; P Pandey; KK Roy; I Muhammad; RJ Doerksen “Docking studies on Leonotis leonurus and Leonuris cardiaca derived compounds for their potential activity at human cannabinoid receptor type 1 (CB1).” 2013 Southeast Regional NIH IDeA Meeting, Little Rock, AR, Nov 2013.
  20. KK Roy; P Pandey; RJ Doerksen “Uncovering the characteristic features of active state three-dimensional (3D) structure of the human cannabinoid type 2 receptor.” 2013 Southeast Regional NIH IDeA Meeting, Little Rock, AR, Nov 2013.
  21. V Gadepalli; P Pandey; KK Roy; I Muhammad; RJ Doerksen “Docking studies on Leonotis leonurus and Leonuris cardiaca derived compounds for their potential activity at CB1.” 17th Annual University of Mississippi School of Pharmacy National Center for Natural Products Research Poster Day, Nov 2013.
  22. V Gadepalli; P Pandey; KK Roy; I Muhammad; RJ Doerksen “Docking studies on Leonotis leonurus and Leonuris cardiaca derived compounds for their potential activity at CB1.” University of Mississippi School of Pharmacy Rho Chi Poster Day, Oct 2013. Veena Gadepalli won First Place.
  23. P Pandey; KK Roy; RY Patel; RJ Doerksen “Ensemble docking approach toward the identification of representative cannabinoid 2 (CB2) receptor conformations for structure-based virtual screening.” Gordon Research Conference: “Cannabinoid Function in the CNS: Cannabinoids in Synapses, Circuits and the Human Brain.” Waterville Valley, NH, Aug 2013.
  24. P Pandey; KK Roy; RY Patel; RJ Doerksen “Ensemble docking approach toward the identification of representative cannabinoid 2 (CB2) receptor conformations for structure-based virtual screening.” Gordon Research Seminar: “Cannabinoid Function in the CNS: Endocannabinoids in Neurophysiology and Neuropathology.” Waterville Valley, NH, Aug 2013.