Konda Reddy Karnati - Publications

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Selected Publications

  • Karnati KR, Wang Y, Du Y. (2020) Exploring the binding mode and thermodynamics of inverse agonists against estrogen-related receptor alpha. RSC Advances. 10, 16659 – 16668.
  • Karnati KR and Wang Y. (2019) Structural and Binding Insights Into HIV-1 Protease and P2-Ligand Interactions Through Molecular Dynamics Simulations, Binding Free Energy and Principal Component Analysis. Journal of Molecular Graphics and Modeling. 92, 112-122
  • Cheng Li, Ngai MH, Karnati KR, Leong SCY, Tong YW, Christina LL Chai. (2019) A fluorescence-displacement assay using molecularly imprinted polymers for the visual, rapid, and sensitive detection of the algal metabolites, geosmin and 2-methylisoborneol. Analytica Chimica Acta. 1066:121-130.
  • Karnati KR and Wang Y. (2018) Understanding Co-loading and Releasing of Doxorubicin and Paclitaxel using Chitosan Functionalized Single-Walled Carbon Nanotubes by Molecular Dynamics Simulations. Phys. Chem. Chem. Phys. 20: 9389-9400.
  • Karnati KR, Singh SK. (2015) Insight into the binding mode between N-methyl pyrimidones and prototype foamy virus integrase-DNA complex by QM-polarized ligand docking and molecular dynamics simulations. Current Topics in Medicinal Chemistry. 15: 43-49.
  • Karnati KR, Singh SK. (2014) Combined ligand and structure-based approaches on HIV-1 integrase strand transfer inhibitors. Chemico-Biological Interactions. 218: 71-81.
  • Karnati KR, Singh P, Singh SK. (2014) Blocking the interaction between HIV-1 integrase and human LEDGF/p75: mutational studies, virtual screening and molecular dynamics simulations. Molecular Biosystems. 10:526-536.
  • Karnati KR, Singh SK, Tripathi SK, Selvaraj C, Suryanarayanan V. (2013) Shape and pharmacophore-based virtual screening to identify potential cytochrome P450 sterol 14alpha-demethylase inhibitors. J Recept Signal Transduct Res. 33:234-243.
  • Karnati KR, Singh SK, Tripathi SK, Selvaraj C. (2013) Identification of potential HIV-1 integrase strand transfer inhibitors: In silico virtual screening and QM/MM docking studies. SAR QSAR Environ Res. 24:581-595.
  • Tripathi SK, Singh SK, Singh P, Chellaperumal P, Karnati KR, Selvaraj C. (2012) Exploring the selectivity of a ligand complex with CDK2/CDK1: a molecular dynamics simulation approach. J Mol Recognit. 25:504-512.
  • Karnati KR, Singh SK, Dessalew N, Tripathi SK, Selvaraj C. (2012) Pharmacophore modelling and atom-based 3D-QSAR studies on N-methyl pyrimidones as HIV-1 integrase inhibitors. J Enzyme Inhib Med Chem. 27:339-347.

Book Chapters

  • Fazil MHT, Karnati KR, Pandey HP, Sunil K. Molecular Modeling and Drug Design: A Contemporary Analysis in Vibrio Cholerae. Book titled “Current Trends in Bioinformatics: An Insight, Gulshan Wadhwa et al. (Eds), Springer Nature, 2018.
  • Karnati KR, Singh SK. Protein-Protein Interactions: Computational Tools and Methods. Book titled “Information and Knowledge Management Tools, Techniques and Practices, Roy,A.K. (ed.), pp.341-356, New India Publishing Agency, New Delhi, 2013.
  • Karnati KR, Singh SK. Data Mining and Text Mining in Bioinformatics. Book titled “Applied Computational Biology and Statistics in Biotechnology and Bioinformatics”, Roy,A.K. (ed.), pp.1039-1050, New India Publishing Agency, New Delhi, 2012.