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Year Wise Publications

                                                

                                             

List of publications in 2012

  1. A molecular dynamics investigation on a series of HIV protease inhibitors: Assessing the performance of MM-PBSA and MM-GBSA approaches. H. K. Srivastava and G. N. Sastry, J. Chem. Inf. Model., 2012, 52, 3088-3098.

  2. Contrasting preferences of N and P substituted heteroaromatics towards metal binding: Probing the regioselectivity of Li+ and Mg2+ binding to (CH)6-m-nNmPn. B. Sharma, D. Umadevi and G. N. Sastry, Phys. Chem. Chem. Phys., 2012, 14, 13922–13932.
  3. Metal ion binding with carbon nanotubes and graphene: Effect of chirality and curvature. D. Umadevi and G. N. Sastry, Chem. Phys. Lett., 2012, 549, 39-43.
  4. Synthesis of novel alpha-amino acid functionalized 6-fluoro quinolones, their anti-bacterial activity and molecular docking studies. B P Venkat Lingaiah, T. Yakaiah, A. C. Shekhar, A. Ravi Kumar, G. Sathaiah, K. Raju, P Shanthan Rao, B. Narsaiah, K. Pranay Kumar, U. S. N. Murthy, U. Purushotham and G. N. Sastry, Indian. J. Chem. Sec B., 2012, 51, 969-980.
  5. Research expedition of Prof. Eluvathingal D. Jemmis (Editorial). P. V. Bharatam, G. Frenking and G. N. Sastry, Theor. Chem. Acc., 2012, 131, 1164.
  6. The efficacy of conceptual DFT descriptors and docking scores on the QSAR models of HIV protease inhibitors. H. K. Srivastava, C. Choudhury and G. N. Sastry, Med. Chem., 2012, 8, 811-825. Full Artilce
  7. FDA approved drugs complexed to their targets: Evaluating pose prediction accuracy of docking protocols. M. H. Bohari and G. N. Sastry, J. Mol. Model., 2012, 18, 4263-4274.
  8. Modeling anti-HIV compounds: The role of analogue based approaches. H. K. Srivastava, M. Bohari and G. N. Sastry Curr. Comput.Aided Drug Des., 2012, 8, 224-248.
  9. Trimethylsumanene: Enantioselective synthesis, substituent effect on bowl structure, inversion energy, and electron conductivity, S. Higashibayashi, R. Tsuruoka, Y. Soujanya, U. Purushotham, G. N. Sastry, S. Seki, T. Ishikawa, S. Toyota and H. Sakurai, Bull. Chem. Soc. Jpn., 2012, 85, 450-467.
  10. Gold(I)-catalyzed unprecedented rearrangement reaction between 2-aminobenzaldehyde with propargyl amines: An expedient route to synthesis of 3-aminoquinolines Nitin T. Patil, Vivek S. Raut, Valmik S. Shinde, G. Gayatri and G. N. Sastry. Chem. Eur. J., 2012, 18, 5530-5535.
  11. Synthesis of antihyperglycemic, alpha-glucosidase inhibitory and DPPH free radical scavenging furanochalcones, P. R. Rao, A. K. Tiwari, P. P. Reddy, K. S. Babu, A. Z. Ali, K. Madhusudana, S. B. Agwane, P. Badrinaryan, G. N. Sastry and J. M. Rao, Med. Chem. Res., 2012, 21, 760-774.
  12. Deorphanization of malonyl CoA: ACP transacylase drug target in Plasmodium falciparum (PfFabD) using bacterial antagonists: A ‘Piggyback’ approach for antimalarial drug discovery. M. A. L. Sreshty, A. Surolia, G. N. Sastry and U. S. N. Murty, Mol. Inf., 2012, 31, 281-299.
  13. The nucleotide, inhibitor and cation binding sites of P-type II ATPases. M. Chourasia and G. N. Sastry Chem. Bio. & Drug Des., 2012, 79, 617-627. [Selected as the cover page of Issue 5, May 2012]
  14. Significance of the alkene size and nature of metal ion in metal-alkene complexes: A theoretical study. J. Richard Premkumar, D. Vijay and G. N. Sastry, Dalton Trans., 2012, 41, 4965-4975.
  15. An antimony(V) substituted keggin heteropolyacid, H4PSbMo11O40: Why is its catalytic activity in oxidation reactions so different from that of H4PVMo11O40? H. Goldberg, D. Kumar, G. N. Sastry, G. Leitus and R. Neumann, J. Mol. Cata. A: Chem., 2012, 356, 152-157.
  16. Hydrogen bonded networks in formamide [HCONH2] n (n=1-10) clusters: A computational exploration to preferred aggregation patterns, A. S. Mahadevi, Y. I. Neela and G. N. Sastry, J. Chem. Sci., 2012, 124, 35-42.
  17. Computational approaches towards modeling finite molecular assemblies: Role of cation-pi, pi-pi and hydrogen bonding interactions, A. S. Mahadevi and G. N. Sastry, in the book entitled "Practical aspects of computational chemistry I: An overview of the last two decades and current trends" Ed. by Prof. J. Leszczynski, Dr. M. K. Shukla, Prof. H. de Rode Springer press, 2012, 517-555.
  18. Where to bind in buckybowls? The dilemma of a metal ion. D. Vijay, H. Sakurai, V. Subramanian and G. N. Sastry, Phys. Chem. Chem. Phys., 2012,14, 3057-3065.
  19. Mechanism of S-oxygenation by a cysteine dioxygenase model complex, D. Kumar, G. N. Sastry, D. P. Goldberg and S. P. de Visser, J. Phys. Chem. A., 2012, 116, 582-591.
  20. Axial ligand effect on the rate constant of aromatic hydroxylation by iron(IV)-oxo complexes mimicking cytochrome P450 enzymes, D. Kumar, G. N. Sastry and S. P. de Visser, J. Phys. Chem. B., 2012, 116, 718–730.
  21. Exploration of conformational and quantum chemical investigation of L-Tyrosine dimers, anions, cations and zwitterions, U. Purushotham and G. N. Sastry, Theor. Chem. Acc., 2012, 131, 1093-1103.
  22. Virtual screening filters for the design of type II p38 MAP kinase inhibitors: A fragment based library generation approach, P. Badrinarayan and G. N. Sastry, J. Mol. Graph. Model., 2012, 34, 89-100. [Most downloaded paper]
  23. A computational investigation and the conformational analysis of Dimers, Anions, Cations and Zwitterions of L-Phenylalanine, U. Purushotham, D. Vijay and G. N. Sastry, J. Comput. Chem., 2012, 33, 44-59.