- Ph.D. and D.Sc., Comenius University, Bratislava, Slovakia
- M.S., Slovak University of Technology, Bratislava, Slovakia
- The overall, long-term goal is to contribute to the understanding of processes affecting the fates and effects of drugs in the body, in terms of structures and properties of drugs and body components, by a concerted deployment of bench-top and computational techniques. The approaches can be divided into two main streams: Subcellular Pharmacokinetics and Drug-Receptor Interactions, which are integrated into Quantitative Structure-Time-Activity Relationships.
Natesan S, Lukacova V, Peng M, Subramaniam R, Lynch S, Wang Z, Tandlich R, Balaz S: Structure-based prediction of drug distribution across the headgroup and core strata of a phospholipid bilayer using surrogate phases. Mol Pharmaceutics 2014; 11: 5020-5048.
Lukacova V, Natesan S, Wang Z, Peng M, Subramaniam R, Lynch S, Tandlich R, and Balaz S: Structural determinants of drug partitioning in surrogates of phosphatidylcholine headgroup region, Mol Pharmaceutics 2013; 10: 3684-3696.
Natesan S, Balaz S: Rigorous incorporation of tautomers, ionization species, and different binding modes into ligand-based and receptor-based 3D-QSAR methods. Curr Pharm Des2013; 19: 4316-4322.
Balaz S: Does trans-bilayer diffusion play a role in membrane transport of drugs? Drug Discov Today 2012; 17: 1079-1087.
Natesan S, Wang T, Lukacova V, Bartus V, Khandelwal A, Subramaniam R, Balaz S: Cellular quantitative structure-activity relationship (cell-QSAR): Conceptual dissection of receptor binding and intracellular disposition in filaricidal activities of Selwood antimycins. J Med Chem 2012; 55: 3699-3712.
Natesan S, Subramaniam R, Bergeron C, Balaz S: Binding affinity prediction for ligands and receptors forming tautomers and ionization species: Inhibition of MAPK-activated protein kinase 2. J Med Chem 2012; 55: 2035–2047.
Natesan S, Wang T, Lukacova V, Bartus V, Khandelwal A, Balaz S: Rigorous treatment of multispecies multimode ligand-receptor interactions in 3D-QSAR: CoMFA analysis of thyroxine analogs binding to transthyretin. J Chemical Inf Model 2011; 51: 1132-1150.
Balaz S: Modeling kinetics of subcellular disposition of chemicals. Chem Rev 2009; 109: 1793-1899.
Zhang Y, Lukacova V, Bartus V, Sun G, Manivannan E, Ghorpade SR, Jin X, Manyem S, Sibi MP, Cook GR, Balaz S: Binding of matrix metalloproteinase inhibitors to extracellular matrix: 3D-QSAR Analysis. Chem Biol Drug Des 2008; 72: 237-248.
Khandelwal A, Balaz S: QM/MM Linear Response method distinguishes ligand binding affinities for closely related metalloproteins. Proteins 2007; 69: 326-339.
Khandelwal A, Balaz, S: Improved estimation of ligand-macromolecule affinities by a Linear Response approach using a combination of multi-mode MD simulation and QM-MM methods, J Comp Aid Mol Des 2007; 21: 131-137.
Zhang Y, Lukacova V, Bartus V, Balaz S: Structural determinants of binding of aromates to ECM: A multi-species multi-mode CoMFA study. Chem Res Toxicol 2007; 20: 11-19.
Lukacova V, Peng M, Fanucci G, Hinderliter A, Cook GR, Balaz S: Drug-membrane interactions studied in phospholipid monolayers adsorbed on nonporous alkylated microspheres. J Biomol Screen 2007; 12: 186-202.
Lukacova V, Peng M, Tandlich R, Hinderliter A, Balaz S: Partitioning of organic compounds in phases imitating headgroup and core regions of phospholipid bilayers. Langmuir 2006; 22: 1869-1874.
Lukacova V, Zhang Y, Kroll DM, Raha S, Comez D, Balaz S. A comparison of the binding sites of MMPss and TNF-alpha converting enzyme. J Med Chem 2005; 48: 2361-2370.
Khandelwal A, Lukacova V, Kroll OM, Comez 0, Raha S, Balaz S: A combination of docking, QM/MM, and MD simulation for binding affinity estimation of metalloprotein ligands. J Med Chem 2005; 48: 5437-5447