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Assistant Professor
Qualification : M.Tech & Ph.D.
Specialization : Molecular Modeling, Simulation & Computer-Aided Drug Discovery

Experience : 8 years.
(Teaching / Research) :
Dr. Durg Vijay Singh has received M.Tech. & Ph.D. in Bioinformatics from Indian Institute of Information Technology Allahabad. He received his basic research training under the supervision of Prof. Krishna Misra. He did his M.Sc. in Biochemistry from G.B. Pant University of Agriculture and Technology Pant Nagar and B.Sc. in Biology from the University of Lucknow. During his Ph.D. stint, he received training on animal cell culture and screening of drugs (Curcumin bio-conjugates) under the supervision of Prof. M.M. Godbole Department of Endocrinology, Sanjay Gandhi Post Graduate Institute of Medical Sciences Lucknow. He joined as Assistant Professor in the Dept. of Bioinformatics at the Central University of South Bihar. Dr. Singh’s research interests are Molecular modeling, Simulation, and Computer-Aided Drug Design and Development. He received funding from major funding agencies (UGC, SERB, DST, ICMR, and DBT) for different projects. With more than 20 publications and a patent on a lead herbicide molecule to his credit, Dr. Singh has contributed significantly to the development of herbicides against resistant weeds of P. minor. Currently, his group is working on the development of antibiotics against Staphylococcus aureus, Gram-positive bacteria. Apart from these, Dr. Singh’s interest is to understand the mechanism of action of ABC transporter responsible for multidrug resistance. Currently, three students are pursuing their Ph.D. under his guidance. He has delivered many invited talks and participated in several national and international conferences.

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