Dr. Shakti Sahi

Assistant Professor

University School Of BioTechnology
PhD (2002) Molecular Modeling & Drug Design
Computational Biology, Drug Design





Aman Chandra Kaushik, Ajay Kumar, Shiv Bharadwaj,  Ravi Chaudhary, Shakti Sahi (2018) Bioinformatics Techniques for Drug Discovery:  Applications for Complex Diseases, Springer Publication , ISSN 2191-5768 ISSN 2191-5776 (electronic); Springer Briefs in Computer Science; ISBN 978-3-319-75731-5 ISBN 978-3-319-75732-2 (eBook) https://doi.org/10.1007/978-3-319-75732-2


1. Divya Jhinjharia, Aman Chandra Kaushik and Shakti Sahi (2021) Advances in Structure Based drug Design; In Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences; Edited by Navneet Sharma, Himanshu Ojha, Pawan K. Raghav, Ramesh K. Goyal; Academic Press; Elseiver ISBN: 978-0-12-821748-1, pg 55-104.2.

2. Aman Chandra Kaushik and Shakti Sahi (2021) Computational Cancer Genomics; In Chemoinformatics and Bioinformatics in the Pharmaceutical Sciences; Edited by Navneet Sharma, Himanshu Ojha, Pawan K. Raghav, Ramesh K. Goyal; Academic Press; Elseiver ISBN: 978-0-12-821748-1, pg 329-360.

   3. Aman Chandra Kaushik and Shakti  Sahi (2017) Perspective on Trends in Drug Discovery:Deciphering GPCRs through integration of systems and synthetic biology; Frontiers in Drug Design & Discovery, 2017, Editors: Atta-ur- Rahman and M. Iqbal Choudhary, Vol. 9, 91-112, Bentham Science Publishers ISBN: 978-1-68108-583-8,ISSN: 1574-0889 (Print), 2212-1064 (Online)

4. Vikrant Nain, Shakti Sahi and Polumetla Ananda Kumar (2011). In Silico Identification of Regulatory Elements in Promoters, In Computational Biology and Applied Bioinformatics, Editors:  Heitor Silverio Lopes and Leonardo Magalhães Cruz (Ed.), ISBN: 978-953-307-629-4, Publisher: InTech Open Ltd, London, UK.,  Available from:  Published: 2nd September 2011; http://www.intechopen.com/articles/show/title/in-silico-identification-of-regulatory-elements-in-promoters






Patents Published:

1. Shakti Sahi and Vikrant Nain (2013) Methods and compositions for expression, purification, activation and enzyme assay of Leucyl amino peptidases” (27/DEL/2013)

2.  Vikrant Nain and Shakti Sahi (2013) A synthetic gene encoding Plasmodium falciparum leucyl aminopeptidase PfA-M17 and uses thereof” (28/DEL/2013).



  1. Kaushik AC, Sahi S, Wei DQ.(2022)Computational Methods for Structure-Based Drug Design Through System Biology. Methods Mol Biol. ;2385:161-174. doi: 10.1007/978-1-0716-1767-0_9. PMID: 34888721.
  2. Rai, P. K.Singh, A.Jhinjharia, D.Sahi, S.(2021). Identification of potential hits against novel coronavirus-targeting glycoprotein for multi-target approach Trends in Carbohydrate Research ; 13(1):12-41.
  3. Nim JS, Yadav M, Gautam LK, Ghosh C, Sahi S, Rathore JS. (2020)Novel Toxin-antitoxin System Xn-mazEF from Xenorhabdus nematophi-la: Identification, Characterization and Functional Exploration. Curr Comput Aided Drug Des. Jun 25. doi: 10.2174/1573409916666200625135850. Epub ahead of print
  4. Kaushik AC, Mehmood A, Upadhyay AK, Paul S, Srivastava S, Mali P, Xiong Y, Dai X, Wei DQ, Sahi S. (2020). CytoMegaloVirus Infection Database: a public omics database for systematic and comparable information of CMV. Interdiscip Sci.  Jun;12(2):169-177. doi: 10.1007/s12539-019-00350-x. Epub 2019 Dec 7.
  5. Khakha, S., G, S., Sharma, A. Kumri, P., Sahi, S. Biswas, S.  In-silico molecular characterization and mutational analysis of inter-alpha-trypsin inhibitor heavy chain 4 in rheumatoid arthritis . J Proteins Proteom 10, 313–323 (2019). https://doi.org/10.1007/s42485-019-00026-6
  6.   Kaushik, A., Mao, X., Li, C., Li, Y., Wei, D., & Sahi, S. (2019). G-protein-coupled receptors function as logic gates for nanoparticle binding using systems and synthetic biology approach. Journal of Materials Research, 34(11), 1854-1867. doi:10.1557/jmr.2018.453
  7. Kaushik, A.C., Gautam, D., Nangraj, A.S.Wei DQSahi S. Protection of Primary Dopaminergic Midbrain Neurons Through Impact of Small Molecules Using Virtual Screening of GPR139 Supported by Molecular Dynamic Simulation and Systems Biology; Interdiscip Sci Comput Life Sci (2019).  Jun;11(2):247-257 https://doi.org/10.1007/s12539-019-00334-x  (Publication: SpringerNature, Switzerland)
  8. Kaushik,AC, Kumar A, Ur Rehman A, Junaid,M, Khan,A, Bharadwaj,S,  Sahi,S,  and Wei DQ  (2018) Deciphering G-Protein-Coupled Receptor 119 Agonists as Promising Strategy against Type 2 Diabetes Using Systems Biology Approach ACS Omega, 3, 12, 18214-18226 (Publication: American Chemical Society, Washington, USA)
  9. Kaushik AC, Kumar S, Wei DQ, Sahi S.(2018) Structure Based Virtual Screening Studies to Identify Novel Potential Compounds for GPR142 and Their Relative Dynamic Analysis for Study of Type 2 Diabetes. Front Chem. 6:23. doi: 10.3389/fchem.2018.00023. eCollection 2018. (Publication: Frontiers Media SA, Switzerland)
  10. Kaushik AC, Sahi S. (2018) Insights into unbound-bound states of GPR142 receptor in a membrane-aqueous system using molecular dynamics simulations. J Biomol Struct Dyn. ;36(7):1788-1805. doi: 10.1080/07391102.2017.1335234. Epub 2017 Jun 22. Taylor & Francis Publication
  11. Kaushik, AC & Sahi,S. (2018) HOGPred: Artificial neural network based model for orphan GPCRs.. Neural Computing and Applications. 29:985–992 https://doi.org/10.1007/s00521-016-2502-6  SpringerNature Publication
  12. Awasthi, A., Kumar, P., Srikanth, C.V., Sahi, S., Puria, R.  (2019) Invitro Evaluation of Torin2 and 2, 6-Dihydroxyacetophenone in Colorectal Cancer Therapy   Pathol. Oncol. Res.  20 Jan;25(1):301-309. doi: 10.1007/s12253-017-0347-7. Epub 2017 Nov 4.https://doi.org/10.1007/s12253-017-0347-7 SpringerNature Publication  
  13.  Kaushik, A.C. and Sahi, S., (2017) Modeling and Receptor based virtual screening studies of GPR139, International Journal of Bioinformatics Research and Applications, Vol. 13(3) DOI: 10.1504/IJBRA.2017.08585 
  14. Kaushik, A.C. and Sahi, S., (2017)  Molecular modeling and molecular dynamics simulations based structural analysis of GPR3  Network Modeling Analysis in Health Informatics and Bioinformatics, 6: 9. DOI: 10.1007/s13721-017-0150-0  (Publication: Springer Vienna Journal
  15. Kaushik AC, Pal A,  Kumar A, Dwivedi VD, Bharadwaj S, Pandey A, Mishra SK, Sahi, S. (2017) Internal transcribed spacer sequence database of plant fungal pathogens: PFP-ITSS database. Informatics In Medicine Unlocked, 7, 34-38 doi 10.1016/j.imu.2017.02.006 Publication: Elsevier
  16. Chaudhary M, Singh V, Anvikar AR, Sahi S (2016). Screening and In Vitro Evaluation of Potential Plasmodium falciparum Leucyl Aminopeptidase Inhibitors. Curr Comput Aided Drug Des. 12(4):282-293. Publication: Bentham Science,
  17. Kaushik, A.C. and Sahi, S., (2016) Biological complexity: Ant colony meta-heuristic optimization algorithm for protein folding. Neural Computing and Applications, pp.1-7. DOI 10.1007/s00521-016-2252-5 SpringerNature Publication
  18. Kaushik, A.C. and Sahi, S., (2015). Boolean network model for GPR142 against Type 2 diabetes and relative dynamic change ratio analysis using systems and biological circuits approach. Syst Synth Biol.  Jun;9(1-2):45-54. doi: 10.1007/s11693-015-9163-0. Epub 2015 Mar 14.  Publication: Springer, Netherlands,
  19. Sahi S, Raj U, Chaudhary M, Nain V.(2014) Modelling of Human Leucyl Aminopeptidases For In silico Off Target Binding Analysis Of Potential Plasmodium falciparum Leucine Aminopeptidase (PfA-M17) Specific Inhibitors. Recent Pat Endocr Metab Immune Drug Discov. 8(3):191-201  Publication:   Bentham Science      
  20. Sahi S, Rai S, Chaudhary M, Nain V. (2014) Modeling of human M1 aminopeptidases for in silico screening of potential Plasmodium falciparum alanine aminopeptidase (PfA-M1) specific inhibitors, Bioinformation.  Aug 30;10(8):518-25. doi: 10.6026/97320630010518.
  21. Tewatia P, Agrawal N, Gaur M, Sahi S. (2014)  Insights into the conformational perturbations of novel agonists with β3-adrenergic receptor using molecular dynamics simulations. Biochimie.  101:168-82. doi: 10.1016/j.biochi.2014.01.016. Epub 2014 Feb 6. Publication: Elsevier.
  22. V Nain, R Buddham, R Puria, S Sahi (2014) Role of TCA cycle Truncation in Cancer Cell Energetics. Current Trends in Biotechnology and Pharmacy 8 (4), 428-438
  23. Arora N, Sahi S, Singh N (2013) Structural Mapping of Inhibitor Binding Sites on P-glycoprotein: Mechanism of Inhibition of P- Glycoprotein by Herbal Isoflavones. International J. Biochem Research & Review 3 (4), 421-35.
  24. Sahi S, Tewatia P, Ghosal S. (2012) Leishmania donovani pteridine reductase 1: comparative protein modeling and protein-ligand interaction studies of the leishmanicidal constituents isolated from the fruits of Piper longum. J Mol Model. Dec;18(12):5065-73. doi: 10.1007/s00894-012-1508-y. Epub 2012 Jul 3.  Publication  Springer Berlin Heidelberg  
  25. Tewatia P, Malik BK, Sahi S. (2012) Identification of Novel β3-Adrenoceptor agonists using Energetic analysis, structure based Pharmacophores and Virtual screening , Comb Chem High Throughput Screen  Sep;15(8):623-40.  Publication: Bentham Science.  
  26. Sahi S, Tewatia P, Malik BK. (2012) Modeling and Simulation Studies of Human β3 Adrenergic Receptor and its Interactions with Agonists, Current Computer-aided drug design Dec 1;8(4):283-95 Publication: Bentham Science,
  27. Puria R, Sahi S, Nain V. (2012) HER2+ breast cancer therapy: by CPP-ZFN mediated targeting of mTOR?, Technol Cancer Res Treat. Apr;11(2):175-9.   Publication: Sage Publisher, USA. 
  28. Sahi,S.  and Chaudhary, M. (2011), ‘In silico designing of insecticidal small interfering RNA (siRNA) for Helicoverpa armigera control’, Indian J. Experimental Biology, Vol. 49(06), 469-474.  
  29. Dipty Shrivastava, Vikrant Nain, Shakti Sahi, Anju Verma, Priyanka Sharma, PC Sharma, P Ananda Kumar (2011)  ‘Insights from molecular modelling and dynamics simulation of pathogen resistance (R) protein from brinjal’ Bioinformation, 5(8):326-330.
  30. Bhatnagar  Seema, Kaushik Swati and  Sahi Shakti (2011) 'Stereoselective Bromination of 2-Vinyl Chromones Using NBS', Synthetic Communications, 41: 2, 219-226.   Publisher: Taylor & Francis, Philaedelphia,US.
  31. Nain V, Sahi S, Verma A.(2010) ‘CPP-ZFN: a potential DNA-targeting anti malarial drug’ Malar J., Sep 16;9:258.  Publisher:Springer Nature.  `
  32. Bhatnagar S, Sahi S, Kackar P, Kaushik S, Dave MK, Shukla A, Goel A. (2010) ‘Synthesis and docking studies on styryl chromones exhibiting cytotoxicity in human breast cancer cell line’ Bioorg Med Chem Lett. Aug 15;20 (16):4945-50. doi: 10.1016/j.bmcl.2010.05.108. Epub 2010 Jun 10. Publisher: Elsevier.
  33. Sharma K.N,  Kumar Y, Sahi S, Priyanka (2010) ‘3D-QSAR studies of Pyrrolo[2,1-F][1,2,4]Triazines as Tyrosine Kinase Inhibitors’, Int. J. of Pharmacy & Pharm. Sciences Vol.2 (2), 118-21. 
  34. Jitendra N, Prachi S, Alpana V, Shakti S (2007) ‘In Silico identification of Antioxidant gene G6PD in Caenorhabditiselegans’  Online Journal of Bioinformatics, 8 (1) : 61-74. 
  35. Ciccoli R, Sahi S, Singh S, Prakash H, Zafiriou MP, Ishdorj G, Kock JL, Nigam S. (2005) ‘Oxygenation by cyclooxygenase-2 (COX-2) of 3-Hydroxyeicosa-tertraenoic acid (3-HETE), a fungal mimetic of arachidonic acid, produces a cascade of novel bioactive 3-hydroxyeicosanoids’  Biochem J. Sep 15;390(Pt 3):737-47. Publisher: Portland Press, London  
  36.  Kothekar V. and Sahi S (2002) ‘Design of peptides and peptidomimetics as COX-2 selective inhibitors’ J.Molecular Structure (Theochem),577,107-120. Publisher: Elsevier.
  37.  Kothekar V, Sahi S, Srinivasan M, Mohan A. and Mishra J. (2001)
    ‘Recognition of cyclooxygenase-2 (COX-2) active site by NSAIDs: a computer modelling study’ Indian J.  Biochemistry and Biophysics, 38, 56-63.
  38.  Kothekar V, Sahi S and Mishra J (2001) ’Molecular dynamics simulation of interaction of 5 keto substituted 7 tert Butyl 2,3 dihydrp, 3,3 dinethyl furan derivatives with cyclooxygenase -2, Current Science, 80, 764-769.
  39.  Kothekar V, Sahi Shakti and Mishra Jyoti (2000) ‘Enzyme selectivity of new cyclooxygenase –2/5 lipoxygenase inhibitors using molecular modeling approach’, Indian J.Biochemistry and Biophysics, 37, 86-96.
  40.  Kothekar, V, Sahi S and M.Srinivasan (1999) ‘Computer Simulation of the interaction of non-steroidal anti-inflammatory drugs:Indoprofen and NS398 with cyclooxygenase’ , J. Biomolecular Structure & Dynamics 16,4,901-915. Taylor & Francis Publication
  41.   Sahi Shakti., Srinivasan M. and Kothekar V (1999) ‘530 ps Molecular dynamics simulation of  NSAIDs with COX-1 and COX-2. Study of purturbative changes’ J.Molecular structure (Theochem) 498, 133-138. Publisher: Elsevier.


Conference Proceedings