Dr. Durg Vijay Singh

Development of Herbicide: Our research group has identified a lead molecule against Phalaris minor. P. minor is a competitive weed that grows along with wheat crops and causes up to 70% loss in wheat production in severe cases. Earlier the recommended herbicides have developed multiple as well as cross-resistance. We are testing the identified lead molecule at different scales and trying to find correct formulations for its applicability in the crop field. (Project funded by SERB and DBT)

Antibiotic Discovery: Our research group is also engaged in antibiotic discovery against the resistant strain of Staphylococcus aureus: A novel target for Gram-Positive bacterial infections (Project Funded by ICMR)

Catalytic transition of human P-gp a multidrug resistance ABC transporter protein: Piperine is an alkaloid which enhances the bioavailability of curcumin by 2000% in human. We have given a plausible explanation for the enhanced bioavailability of curcumin. Our research group is trying to find the catalytic transition of human P-gP from IO to OO conformational state and vice versa to explore the catalytic coordinates during the efflux of Pg-P substrate. (Project funded by UGC)

Development of curcumin Bio-conjugates as Prodrug: Curcuminoids are bio-organic molecules that have been reported to be having varied therapeutic properties but there is no definite drug profile known so far. Phase-I clinical trials have shown that curcumin is safe even at high doses (12g/day) in humans but exhibits poor pharmacokinetics due to poor absorption; rapid metabolism, systemic elimination; and poor half-life. To improve the bioavailability of curcumin we have synthesized conjugates by blocking the sites of sulfation and glucuronidation. Developed bio-conjugates have shown improved activity in early studies.

• Publications:
  • Nandan Kumar, Priyanka Rani, Shikha Agarwal Durg Vijay Singh "6-Ethoxy-4-N-(2-Morpholin-4-Ylethyl)-2-N-Propan-2- yl-1,3,5-Triazine-2,4-Diamine Endows Herbicidal Activity Against Phalaris Minor a Weed of Wheat Crop Field: An in-Silico and Experimental Approaches of Herbicide Discovery" Journal of molecular modeling 2021 (Accepted)
  • Chandra G., Patel S., Panchal M., Singh D.V. (2020) S-Adenosyl-L-homocysteine hydrolase: Its Inhibitory Activity against Plasmodium falciparum and Development of Malaria Drugs. Mini Rev Med Chem . doi: 10.2174/1389557521666201218155321. (I.F.-3.0)
  • P Rani, J Kumari, S Agarwal, Singh DV (2019) Binding mode of aryloxyphenoxypropionate (FOP) and cyclohexanedione (DIM) groups of herbicides at the carboxyl transferase (CT) domain of Acetyl-CoA carboxylase of Phalaris minor Network Modeling Analysis in Health Informatics and Bioinformatics 8 (1), 10 https://doi.org/10.1007/s13721-019-0190-8
  • Kesharwani RK, Singh DB, DV Singh, K Misra (2019) Computational study of curcumin analogues by targeting DNA topoisomerase II: a structure-based drug designing approach Network Modeling Analysis in Health Informatics and Bioinformatics 7 (1), 15 https://doi.org/10.1007/s13721-018-0179-8.
  • Kishore G. Singh DV. (2018) Isoproturon tolerance and resistance in Phalaris minor: Sequence and Structural similarity in Phalaris minor and wheat D1 protein, Pesticide Research Journal 30 (2), 246-250 http://dx.doi.org/10.5958/2249-524X.2018.00039.0 (NAAS rating 5.9)
  • Bera K, Rani P, G kishore, Agarwal S. Kumar A, Singh DV. (2018) Structural elucidation of transmembrane domain zero (TMD0) of EcdL: A multidrug resistance-associated protein (MRP) family of ATP-binding cassette transporter protein revealed atomistic simulation Journal of Biomolecular Structure and Dynamics ;36(11):2938-2950. doi: 10.1080/07391102.2017.1372311. PMID: 28927344 (I.F.-3.2)
  • Singh DV (2017) Targeting isoproturon resistant D1 protein of Phalaris minor: Rational drug design appraoch” Indian Journal of weed Science (Biennial Conference of the Indian Society of Weed Science on “Doubling Farmers’ Income by 2022: The Role of Weed Science”, MPUA&T, Udaipur, India during 1-3 March, 2017
  • Mahapatra KM, Bera K, Singh DV, Kumar R (2018) In silico Modelling and Molecular dynamics Simulation Studies of Thiazolidine based PTP1B Inhibitors Journal of Bimolecular Structure and Dynamics 36(5):1195-1211. doi: 10.1080/07391102.2017.1317026. 2017. PMID: 28393626 (IF: 3.2)
  • S Millan, L Satish, K Bera, B Susrisweta, DV Singh, H Sahoo (2017)A Spectroscopic and Molecular Simulation Approach toward the Binding Affinity between Lysozyme and Phenazinium Dyes: An Effect on Protein Conformation, The Journal of Physical Chemistry B 121 (7), 1475-1484 (I.F-3.3) https://doi.org/10.1021/acs.jpcb.6b1099
  • Tripathi A. ,Singh DV, Kesharwani RK, Misra K.(2015) P-Glycoprotein: A Critical Comparison of Models Depicting Mechanism of Drug Efflux and Role of Modulators. PNAS, India Section B: Biological Sciences DOI: 10.1007/s40011-014-0405-9.(I.F. .396)
  • Singh DV, Bharti SK, Agarwal S, Roy R, Misra K. (2014) Study of Interaction of Human Serum Albumin with Curcumin by NMR and Docking J Mol Model., 20(8):2365. doi: 10.1007/s00894-014-2365-7. Epub 2014 Jul 17. PMID:25031079. (I. F. 1.98)
  • Kesharwani RK, Singh DV and Misra K (2013) Computation-based virtual screening for designing novel antimalarial drugs by targeting falcipain-III: a structure-based drug designing approach. Vector Borne Disease. J Vector Borne Dis., 50(2):93-102. PMID: 23995310 (I.F 1.177)
  • Singh DV, Singh P, Godbole MM, Misra K (2013) Curcumin di-O-piperoyl (CDP) and Curcumin di –O-glycinoyl (CDG) Induced Apoptosis via Mitochondrial Dependent Pathway in MCF-7 & MDAMB Cell Lines Asian Pac J Cancer Prev., 14(10):5797-804. PMID: 24289580 (I.F. 2.04)
  • Singh DV, Kesherwani RK, Misra K, (2013)“Atom based QSAR and pharmacophore study of curcuminoids and curcumin analogs: interaction with thioredoxin reductase Interdiscip Sci.,5(4):286-95. doi: 10.1007/s12539-013-0177-6 PMID: 24402822 (I.F. -1.24)
  • Singh DB, Manish KG Singh DV (2013) Docking and Insilico ADME studies of noraristeromycin, curcumin and their derivatives with Plasmodium falciparum SAH hydrolase: A molecular Drug target against malaria” Interdiscip Sci. 5(1):1-12 PMID: 23605635 (I.F. -1.24)
  • Singh DV Godbole M.M. Misra K, (2013) A plausible explanation for enhanced bioavailability of P-gp substrates in presence of piperine: simulation for next generation of P-gp inhibitors J Mol Model. 19(1):227-38. PMID: 22864626 (I.F. 2.4)
  • 16. Kesharwani RK, Singh D V, Misra K Rizvi, SI (2012) Plant polyphenols as electron donors for erythrocyte plasma membrane redox system: Validation through in silico approach Org Med Chem Lett. 4;2:12. doi: 10.1186/2191-2858-2-12.PMID: 22475026
  • Singh DV, Agarwal S, Kesarwani RK & Misra K (2012) “Molecular Modeling and Computational Simulation of Photosystem-II Reaction Centre to Address Isoproturon Resistance in Phalaris minor” J Mol Mod, ISSN: 1610-2940 PMID: 22426509 (IF 2.4)
  • Singh DV, Adeppa K, Misra K (2011)Mechanism of isoproturon resistance in phalaris minor: In Silico design, Synthesis and testing of some novel herbicides for regaining sensitivity J Mol Mod , ISSN: 1610-2940 PMID: 21761175 (I.F. 2.4)
  • Singh DV & Misra K (2009) Curcuminoids as inhibitors of thioredoxin reductase: A receptor based pharmacophore study with distance mapping of the active site Bioinformation 4(5) 181-186 ISSN 0973-2063 PMID:20461157 (I.F.- 1.0)
  • Singh DV & Misra K, (2009) Comparative study of Binding mode of Curcuminoids at the active site of Thioredoxine Reductase: Design and synthesis of Anti-cancer drugs. In: Antimicrobial Resistance: from emerging threat to realty. Editors: Rubina et al. Narosa Publishing House, New Delhi. pp 290-295 ISBN 978-81-8487-060-2
  • Kushwaha S, Rajeev K Prithyani, Singh DV (2007) Homology Approach of Active Site Prediction of TBH of Taxol Biosynthetic pathway Bioinformatics Trends 2:3&4103-110 ISSN 0973 6581 http://www.bii.in/page/journal/Default.html
  • Singh DV Gaur AK Mishra DP (2004) Biochemical and molecular Mechanism of resistance against isoproturon in Phalaris minor Biotypes: Variation in Protein and RAPD profiles of Isoproturon resistant and susceptible biotypes Indian J Weed Sci 36 (3&4):256-259ISSN: 0253-8040 http://www.indianjournals.com/ijor.aspx?target=ijor:ijws&volume=36&issue=3and4&article=026
• Patent Title: 6-ethoxy-4-n-(2-morpholin-4-ylethyl)-2-n-propan-2-yl-1,3,5-triazine-2,4-diamine endowed with herbicidal activity against susceptible and resistant biotypes of Phalaris minor.Inventor: Durg Vijay Singh et.al., (2020) Field of Invention: Pharmaceuticals

• Awards :
  • Best Paper Présentation award ICAR 2019,
  • DST travel Grant (SB/ITS-Y/00608/2013-2014) for World Cancer Congress held in Xian, China 2013
  • Best paper presentation award for NCAR-2009
  • CSIR-SRF-Award
  • SRF in Allahabad Michigan Collaboration Project
  • GATE-2005 and 2006; GATE-JRF Scholarship from 2005 to 2007
  • CSIR-UGC NET-JRF 2004



• Extra Mural Funded Projects:
  • Design and development of inhibitor against nucleotide binding domain of p-gp for enhancing bio-availability and reversal of mdr resistance”. (UGC funded Rs 6.0 Lakh)
  • Design and development of herbicide against carboxyl terminal (CT) domain of ACCase of phalaris minor to regain sensitivity in resistant Biotypes. (DST Kiran funded Rs 3.26 lakh)
  • Design and Development of Herbicide to regain sensitivity in P. minor resistance biotypes (SERB funded ~31.0 Lakh)
  • Rationale approach of antibiotic discovery and development against, a staphylococcus aureus Serine/threonine Phosphatases (Stp1) protein: A novel target for Gram Positive bacterial infections. (ICMR funded Rs. ~31.0 Lakh)
  • Development of herbicides against Acetyl Co-A Carboxylase to address resistance and cross resistance in Phalaris minor: A weed of wheat crop field. (DBT funded Rs ~50.0 Lakh )

Teaching/Research (Course Code):

• MSBIS1001E04: Biochemistry and Immunology
• MSBI3001C04: Chemo-informatics and Drug Design
• MSBIS202C04: Bio-molecular modelling and Simulations