Selected publications of recent years


Kollar, J., Frecer, V. How accurate is description of ligand - protein interactions by hybrid QM/MM approach? Journal of Molecular Modeling 24(1), 11 (2018)

Ondrejovič, M., Miertuš, S. Can biotechnology contribute to the development of research and innovation Smart Specialization Strategy (RIS3) in Central and East European countries? Reminiscence from the European Workshop. Eurobiotech Journal (2018), in press.  


Esmel, A., Keita, M., Megnassan, E., Toi, B., Frecer, V., Miertuš, S. Insight into binding mode of nitrile inhibitors of Plasmodium falciparum Falcipain-3, QSAR and pharmacophore models, virtual design of new analogs with favorable pharmacokinetic profiles. Journal of Computational Chemistry and Molecular Modeling. 2(1), 1-22 (2017).

Hajzer, V., Fišera, R., Latika, A., Durmis, J., Kollár, J., Frecer, V., Tučeková, Z., Miertuš, S., Kostolanský, F., Varečková, E., Šebesta, R. Stereoisomers of oseltamivir - synthesis, in silico prediction and biological evaluation. Org. Biomol. Chem. 15(8), 1828-1841 (2017).

Jablonský, M., Nosálová, J., Sládková, A., Ház, A., Kreps, F., Valka, J., Miertuš, S., Frecer, V., Ondrejovič, M., Šima, J., Šurina, I. Valorisation of softwood bark through extraction of utilizable chemicals. A review. Biotechnology Advances 35(6), 726-750 (2017).

Kreps, F., Burčová, Z., Jablonský, M., Ház, A., Frecer, V., Kyselka, J., Schmidt, Š., Šurina, I., Filip, V. Bioresource of antioxidant and potential medicinal compounds from waste biomass of spruce. ACS Sustainable Chemistry and Engineering 5(9), 8161-8170 (2017).

N'Guessan, A., Megnassan, E., Ziao, N., Frecer, V., N'Guessan, Y. T., Miertuš, S. Artemisinin - dipeptidyl vinyl sulfone hybrid inhibitors of Plasmodium falciparum Falcipain 2 with favorable pharmacokinetic profiles. Journal of Drug Design and Development 1(1), 11-28 (2017).


Svetlik, J., Pronayova, N., Frecer, V., Ciez, D.: Three-component reaction and organocatalysis in one: synthesis of densely substituted 4-aminochromanes. Tetrahedron 72(47), 7620-7627 (2016).


Kollar J., Frecer, V.: Selective inhibitors of zinc-dependent histone deacetylases. Therapeutic targets relevant to cancer. Curr. Pharm. Des. 21(11), 1472-1502 (2015).

Kouassi AF, Kone M, Keita M, Esmel A, Megnassan E, N'Guessan YT, Frecer V, Miertuš S.: Computer-aided design of orally bioavailable pyrrolidine carboxamide inhibitors of enoyl-acyl carrier protein reductase of Mycobacterium tuberculosis with favorable pharmacokinetic profiles. Int. J. Mol. Sci. 16(12), 29744-29771 (2015).

Owono Owono, L. C., Ntie-Kang, F., Keita, M., Megnassan, E., Frecer, V., Miertuš, S.: Virtually designed triclosan-based inhibitors of enoyl-acyl carrier protein reductase of mycobacterium tuberculosis and of plasmodium falciparum. Mol. Inf. 34(5), 292-307 (2015).


Berti F., Frecer V., Miertuš S.: Inhibitors of HIV-protease from computational design. A history of theory and synthesis still to be fully appreciated. Curr. Pharm. Des. 20(21), 3398-3411 (2014).

Bonini C, Chiummiento L, Di Blasio N, Funicello M, Lupattelli P, Tramutola F, Berti F, Ostric A, Miertuš S, Frecer V, Kong DX.: Synthesis and biological evaluation of new simple indolic non peptidic HIV Protease inhibitors: the effect of different substitution patterns. Bioorg. Med. Chem. 22(17), 4792-802 (2014).

Frecer V., Miertuš, S.: Editorial: Rational design of antiviral compounds. Curr. Pharm. Des. 20(21), 3387-3388 (2014).  

Keita, M., Kumar, A., Dali, B., Megnassan, E., Siddiqi, M. I., V. Frecer, V., Miertus, S.: Quantitative structure-activity relationships and design of thymine-like inhibitors of thymidine monophosphate kinase of Mycobacterium tuberculosis with favourable pharmacokinetic profiles. RSC Adv. 4(99), 55853-55866 (2014).

Seneci P, Fassina G, Frecer V, Miertuš S.: The effect of combinatorial chemistry and technologies on drug discovery and biotechnology - A minireview. Nova Biotechnol. Chim. 13(2), 87-108 (2014)

Udommaneethanakit T, Rungrotmongkol T, Frecer V, Seneci P, Miertus S, Bren U.: Drugs against avian influenza a virus: design of novel sulfonate inhibitors of neuraminidase N1. Curr. Pharm. Des. 20(21), 3478-87 (2014).

Vittekova M., Dragunova J., Kabat P., Bozikova M., Bakos D., Koller J.: Cytotoxicity testing of scaffolds potentially suitable for the preparation of three-dimensional skin substitutes, Cell Tissue Bank. 15(3), 345-55 (2014).


Owono Owono LC, Keita M, Megnassan E, Frecer V, Miertus S.: Design of Thymidine Analogues Targeting Thymidilate Kinase of Mycobacterium tuberculosis. Tuberc. Res. Treat. 2013(e670836), (2013).

Toti, K. S., Verbeke, F., Risseeuw, M. D. P., Frecer, V., Munier-Lehmann, H., Van Calenbergh, S.: Synthesis and evaluation of 5'-modified thymidines and 5-hydroxymethyl-2'-deoxyuridines as M. tuberculosis thymidylate kinase inhibitors. Bioorgan. Med. Chem. 21(1), 257-268 (2013).


Dali, B., Keita, M., Megnassan, E., Frecer, V., Miertuš, S.: Insight into selectivity of peptidomimetic inhibitors with modified statine core for plasmepsin II of Plasmodium falciparum over human cathepsin D. Chem. Biol. Drug Des. 79(4), 411-430 (2012).

Frecer, V; Miertus, S. Computational design of peptidomimetic protease inhibitors, In: Medicinal Chemistry in Drug Discovery. D. Jelić and M. J. Parnham, Eds., Research Signpost/Transworld Research Network, Trivandrum 2012, Chapter 3, 

Kongkamnerd J, Cappelletti L, Prandi A, Seneci P, Rungrotmongkol T, Jongaroonngamsang N, Rojsitthisak P, Frecer V, Milani A, Cattoli G, Terregino C, Capua I, Beneduce L, Gallotta A, Pengo P, Fassina G, Miertus S, De-Eknamkul W.: Synthesis and in vitro study of novel neuraminidase inhibitors against avian influenza virus. Bioorg. Med. Chem. 20(6), 2152-7 (2012).

Megnassan E, Keita M, Bieri C, Esmel A, Frecer V, Miertus S.: Design of novel dihydroxynaphthoic acid inhibitors of Plasmodium falciparum lactate dehydrogenase. Med. Chem. 8(5), 970-84 (2012).

Seneci, P.; Frecer, V.; Miertuš, S.: Computer-assisted design of drug-like synthetic libraries, In: Physico-Chemical and Computational Approaches to Drug Discovery. F.J. Luque, X. Barril (Eds.), RSC Drug Discovery Series, RCS Publishing, Colchester, 2012, Chapter 15, pp. 372-399


Eknamkul, W., Umehara, K., Monthakantirat, O., Toth, R., Frecer, V., Knapic, L., Braiuca, P., Miertus, S.: QSAR study of natural estrogen-like isoflavonoids and diphenolics from Thai medicinal plants. J. Mol. Graph. Model. 29(6), 784-794 (2011).

Frecer V, Seneci P, Miertus S.: Computer-assisted combinatorial design of bicyclic thymidine analogs as inhibitors of mycobacterium tuberculosis thymidine monophosphate kinase. J. Comp.-Aided Mol. Des. 25, 31-49 (2011). 

Perimenis, A., Walimwipi, H., Zinoviev, S., Mueller-Langer, F., Miertus, S.: Development of a decision support tool for the assessment of biofuels. Energy Policy 39, 1782-1793 (2011).


Frecer, V., Miertus, S.: Design, structure-based focusing and in silico screening of combinatorial library of peptidomimetic inhibitors of Dengue virus NS2B-NS3 protease. J. Comp.-Aided Mol. Des. 24, 195-212 (2010).

Kumar, A., Siddiqi, M. I., Miertus, S.: New molecular scaffolds for the design of Mycobacterium tuberculosis type II dehydroquinase inhibitors identified using ligand and receptor based virtual screening. Journal of Molecular Modeling 16(4), 693-712 (2010). 

Montini, T., Singh, R., Das, P., Lorenzut, B., Bertero, N., Riello, P., Benedetti, A., Giambastiani, G., Bianchini, C., Zinoviev, S., Miertus, S., Fornasiero, P.: Renewable H2 from glycerol steam reforming: effect of La2O3 and CeO2 addition to Pt/Al2O3 catalysts. ChemSusChem 3(5), 619-628 (2010).

Offermann, R., Seidenberger, T., Thrän, D., Kaltschmitt, M., Zinoviev, S., Miertus, S.: Assessment of global bioenergy potential. Mitig Adapt Strateg Glob Change DOI 10.1007/s11027-010-9247 (2010).

Robbiano, A., Frecer, V., Miertus, J., Zadro, C., Ulivi, S., Bevilacqua, E., Mandrile, G., De Marchi, M., Miertus, S., Amoroso, A.: Modeling the effect of three missense AGXT mutations on dimerization of the AGT enzyme in primary hyperoxaluria type 1. J. Nephrol. 23, 667-676 (2010). 

Rungrotmongkol, T., Udommaneethanakit, T., Frecer, V., Miertus, S.: Combinatorial design of avian influenza neuraminidase inhibitors containing pyrrolidine core with reduced susceptibility to viral drug resistance. Comb. Chem. High Throughput Screen 13(3), 268-270 (2010). 

Zinoviev, S., Mueller Langer, F., Das, P., Bertero, N., Fornasiero, P., Kaltschmitt, M., Centi, G., Miertus, S.: Next Generation Biofuels: survey of emerging technologies and sustainability issues. ChemSusChem. 3(10), 1106-1133 (2010)


Frecer, V., Megnassan, E., Miertus, S.: Design and in silico screening of combinatorial library of antimalarial analogs of triclosan inhibiting Plasmodium falciparum enoyl-acyl carrier protein reductase. European Journal of Medicinal Chemistry 44(7), 3009-3019 (2009).

Harvanová D., Rosocha J., Bakoš D., Švihla R., Vaško G., Horňák S., Ledecký V., Gromošová S., Cibur P., Raši R., Collagen/hyaluronan membrane as a scaffold for chondrocytes cultivation, Biologia 64(5), 1032-1038 (2009).

de Lima E. F, de M. Carneiro, J. W., Fenollar-Ferrer, M. C., Miertus, S., Zinoviev, S., Tapanes, N. C. O., Aranda D. A. G.: Solvent assisted decomposition of the tetrahedral intermediate of the transesterification reaction to biodiesel production. A density functional study. Fuels 89(3), 685-690 (2009)

Megnassan, E., Owono Owono, L., Miertus, S.: Drug design and discovery for developing countries. ICS-UNIDO, Trieste, Italy, 311 pp, ( (2009).

Rungrotmongkol, T., Frecer, V., De-Eknamkul, W., Hannongbua, S., Miertus, S.: Design of oseltamivir analogs inhibiting neuraminidase of avian influenza virus H5N1. Antivir. Res. 82(1), 51-58 (2009).

Sivasamy A, Cheah, K.Y., Fornasiero, P., Kemausuor, F., Zinoviev, S., Miertus S.: Catalytic applications in biodiesel production from vegetable oils: A Review. ChemSusChem 2(4), 278-300 (2009).

Udommaneethanakit, T., Rungrotmongkol, T., Bren, U., Miertus, S.: Dynamic behavior of avian Influenza A Virus neuraminidase subtype H5N1 in complex with oseltamivir, zanamivir, peramivir, and their phosphonate analogues. J. Chem. Inf. Model. 49(10), 2323-2332 (2009).


Frecer, V., Berti, F., Benedetti, F., Miertus, S.: Design of Peptidomimetic Inhibitors of Aspartic Protease of HIV-1 Including -PheΨPro- Core and Favorable ADME Properties. J. Mol. Graphics Modell. 27, 376-387 (2008).

Kumar A., Siddiqi I. M., Miertus S.: Virtual screening against Mycobacterium tuberculosis dihydrofolate reductase: Suggested workflow for compound prioritization using structure interaction fingerprints. Journal of Molecular Graphics and Modelling 27(4), 476-488 (2008).

Palou, M., Bakoš, D., Kuzielová, E., Labuda, J.: Potential Application of Glass and Glass-Ceramics Based on Lithium Disilicate as Biomaterials. Key Engineering Materials 361-363, 273-276 (2008).

Šimon P., Chaudhry Q., Bakoš D.: Migration of engineered nanoparticles from polymer packaging to food - a physicochemical view, J. Food Nutr. Res. 47(3), 105-113 (2008).

Šimon, P., Zhong, W., Bakoš, D., Hynek, D.: Thermooxidative stability of polymethyl methacrylate containing nanoparticles of silica/titania and silica/zirconia, Chem. Pap. 62(2), 176-180 (2008).

Zinoviev, S., Miertus, S.: A chance to biofuels for a chance to Africa. Will the technology make change? La Chimica e l'Industria 5, 106-112 (2008).


Bubeníková, S., Lacík, I., Bakoš, D., Vodná, L.: Chitosan polyelectrolyte comlexes for use in tissue engineering and drug delivery, J. Mat. Sci. 539-543, 577-582 (2007).

Garino, E., Miertus, J., Berrino, M., Bertinetto, F., Caropreso, P., Gay, V., Mazzola, G., Tondat, F., Frecer, V., Miertus, S., Amoroso, A.: Molecular Aspects of a Novel HLA-A*02 Allele (A*0297): The First HLA Class I Allele Mutated at Codon 232. Tiss. Antig. 69, 342-347 (2007).

Vodná, L., Bubeníková, S., Bakoš, D.: Chitosan based hydrogel microspheres as drug carriers, Macromol. Biosci. 7, 629-634 (2007).