1. Publications
1. Nataraj S. Pagadalaa
, Rolando Perez-Pineiro, David S. Wishartb
, Jack Tuszynski
In silico studies and fluorescence binding assays of potential anti-prion compounds reveal an
important binding site for prion inhibition from PrPC
to PrPSc
(European journal of medicinal chemistry (2015) 91:118-131
2. Khajamohiddin Syed1, Karabo Shale1, Nataraj Sekhar Pagadala, Jack Tuszynski
Systematic identification and evolutionary analysis of catalytically versatile cytochrome P450
monooxygenase families enriched in model basidiomycetes fungi
(PLOS ONE (2014) 9)
3. Khajamohiddin Syed , Karabo Shale , K.H.M. Nazmul HussainNazir , Nada Krasevec , Samson Sitheni
Mashele, Nataraj Sekhar Pagadala
Genome-wide identification, annotation and characterization of novel thermostable cytochrome
P450 monooxygenases from the thermophilic biomass-degrading fungi Thielavia terrestris and
Myceliophthora thermophile
(Gene (2014) DOI 10.1007/s13258-013-0170-9)
4. Nataraj S. Pagadala & Trent C. Bjorndahl & Nikolay Blinov & Andriy Kovalenko & David S. Wishart.
Molecular docking of thiamine reveals similarity in binding properties between the prion protein
and other thiamine-binding proteins
(J Mol Model (2013) 19:5225-5235)
5. Natraj Sekar Pagadala, Rolando Perez-Pineiro, Trent C. Bjorndahl, Ritesh Kaur Saini, Carol Ladner,
Mark Berjanskii, Li Li, Ebrima Gibbs, Neil Cashman, David S. Wishart.
In-Silico PrPsc inhibitor screening of 60,000 commercially available compounds
Protein Structure and Biology: Poster Abstracts. Prion. 2013 April 1; 7(Suppl): 81–104
6. Rolando Perez-Pineiro, Trent C. Bjorndahl, Ritesh Kaur Saini, Carol Ladner, Natraj Sekar Pagadala,
Mark Berjanskii, Li Li2, Ebrima Gibbs, Neil Cashman, David S. Wishart.
Binding of epigallocatechin gallate to monomeric, oligomeric and fibril forms of the syrian hamster
prion protein
Protein Structure and Biology: Poster Abstracts. Prion. 2013 April 1; 7(Suppl): 81–104
7. Rolando Perez-Pineiro, Trent C. Bjorndahl, Mark Berjanskii, Carol Ladner, Natraj Sekar Pagadala,
David S. Wishart.
Interaction of a diazirine modified curcumin analog with the beta-oligomeric form of the Syrian
hamster prion protein.
Protein Structure and Biology: Poster Abstracts. Prion. 2013 April 1; 7(Suppl): 81–104
8. P. Nataraj Sekhar, P.B.Kavikishor, L.Anandareddy, A. M. Hashmi, T. A. Kadam, P. K. Zubaidha
Marc De Maeyer, Munichandrababu T, Jayasree G, G. Gyananath. Experimental validation and
docking studies of flavone derivatives on pig aldose reductase. (Med Chem Res (2011) 20:930–945)
(Impact Factor: 1.27)
9. Srikanth Duddela, P. Nataraj Sekhar, G. V. Padmavati, Amit Kumar Banerjee and U. S. N. Murt
Probing the structure of human glucose transporter 2 and analysis of protein ligand interactions
(Medicinal chemistry research (2010) 19:836-853) (Impact Factor: 1.27)
10. Rammurthy, Nataraj sekhar Pagadala, Rangappa.
Structure based drug designing of new inhibitors against acetylcholine esterase responsible for
Alzheimer’s disease. International Journal of Integrative Biology 8(1): 29-36 (2009)

2. 11. P. Nataraj Sekhar, L. Ananda Reddy,Marc De Maeyer, K. Praveen Kumar, Y.S. Srinivasulu, M.S.L.
Sunitha, I.S.N. Sphoorthi, G. Jayasree, V. Srikanth, A. Maruthi Rao, V.S. Kothekar, Inder Konka,
P.V.B.S. Narayana, P.B. Kavi Kishor
Genome wide analysis and comparative docking studies of new diaryl furan derivatives against
human cyclooxygenase-2, lipoxygenase, thromboxane synthase and prostacyclin synthase enzymes
involved in inflammatory pathway. (J. Mol. Graph. Model, 28 (2009) 313–329) (Impact Factor: 2.33)
12. Sekhar NP, Kumar RD, Sirisha VL, Prashant S, Kavi Kishor PB.
Phylogenetic analysis, homology modeling, molecular dynamics, docking and structure based
designing of new inhibitors against cinnamyl alcohol dehydrogenase (CAD) cloned and sequenced
from a leguminous tree subabul (Leucaena leucocephala). Online Journal of Bioinformatics 11 (1):
103-124 (2009) (Impact Factor: 7.4)
13. Maruthi Rao A, I. Sampath Kumar, N. Jalaja, D. Madhavi, P. Sri Laxmi, P. Nataraj Sekhar, P. S.
Reddy, Rathnagiri Polavarapu, P. B. Kavi Kishor.
High frequency plant regeneration from callus cultures of two finger millet (Eleusine coracana)
cultivars. Current Trends in Biotechnology and Pharmacy 3 (1) 85-89 (2009)
14. Padmavathi GV, Saralakumari D, Nataraj Sekhar P.
Homology modelling, molecular dynamics and docking studies of human GLUT5 protein involved
in intestinal transport Online Journal of Bioinformatics 10:1-13 (2009) (Impact Factor: 7.4)
15. Nataraj Sekhar Pagadala, Arha M, Reddy PS, Kumar R, Sirisha VL, Prashant S, Janardhan Reddy K,
Khan B, Rawal SK, Kavi Kishor PB.
Phylogenetic analysis, homology modeling, molecular dynamics and docking studies of caffeoyl-
CoA-O- methyl transferase (CCoAOMT 1 and 2) isoforms isolated from subabul (Leucaena
leucocephala). Journal of Molecular Modeling 15: 203–221 (2009) (Impact Factor: 1. 1.87)
16. P. Nataraj Sekhar, P. B. Kavi Kishor, V. C. K. Reddy, C.E.Prasad, E.Prem kumar, L. Ananda Reddy.
Comparative Modeling and Docking Studies of Mycobacterium tuberculosis H37RV rpoB Protein.
Internet Electronic Journal Molecular Design 7: 12–29 (2008).
17. Pagadala Nataraj Sekhar, Premkumar Euluka, Polavarapu.B. Kavi Kishor, Lakkireddy Ananda
Reddy.
Computational designing of new inhibitors against cyclooxygenase-2 involved in human diseases
based on binding Energy calculation. International Journal of Integrative Biology 2: 182-189 (2008)
18. Madhusudan Reddy D, Natraj Sekhar P, Harish Kumar Reddy Y, Kavi Kishor PB and Gopal Reddy.
Role of toluene dioxygenase in biodegradation of 2-picoline from pseudomonas putida. A homology
modeling and docking study.
International Journal of Integrative Biology 2: 157-165 (2008)
19. G.V.Padmavathi, P. Nataraj Sekhar, P. B. Kavikishor, L. Ananda Reddy, K.Sravani, Archana.Y,
Vishal Kumar Shah &. Sarala Kumari.
Homology modeling and docking studies of Human G-coupled receptor protein involved in taste
perception.
International Journal of Integrative Biology 2: 15-26 (2008)
20. P. Nataraj Sekhar, R. Naga Amrutha, Shubhada Sangam, D.P.S. Verma and P.B. Kavi Kishor.
Biochemical characterization, homology modeling, and docking studies of ornithine δ-
aminotransferase–an important enzyme in the proline biosynthesis of plants.
Journal of Molecular Graphics and Modeling 26: 709-719 (2007) (Impact Factor: 2.33)

3. 21. Ravi Naga Amrutha, P. Nataraj Sekhar, and Polavarapu B Kavi Kishor.
Genome-wide analysis and identification of genes related to potassium transporter families in rice
(Oryza sativa L).
Plant Science 172: 708–721 (2007) (Impact Factor: 1.6)
22. Pagadala Nataraj Sekhar, Polavarapu B. Kavi Kishor, Lakkireddy Ananda Reddy, Prosenjit Mondal,
Ardhendu K. Dash, Manoranjan Kar, Satya Mohanty and Surendra C. Sabat.
Insilco modeling and hydrogen peroxide binding studies of rice catalase.
In Silico Biology 6: 435–447 (2006)