Rasulev Research Group

Welcome to the Computational Chemistry and Cheminformatics Group


  1. Mikolajczyk, A., Gajewicz, A., Mulkiewicz, E., Rasulev, B., Marchelek, M., Diak, M., Hirano, S., Zaleska-Medynska, A., Puzyn, T., Nano-QSAR modeling for eco-safe design of second generation TiO2-based nano-photocatalysts, Environmental Science: Nano, 2018, accepted DOI: 10.1039/C8EN00085A
  2. Chen M., Jabeen F., Rasulev B., Ossowski M., Boudjouk P. A computational structure–property relationship study of glass transition temperatures for a diverse set of polymers, Journal of Polymer Science, Part B: Polymer Physics, 2018, accepted DOI:10.1002/polb.24602
  3. Sizochenko, N., Mikolajczyk, A., Jagiello, K., Puzyn, T., Leszczynski, J., Rasulev, B. How the toxicity of nanomaterials towards different species could be simultaneously evaluated: a novel multi-nano-read-across approach. Nanoscale, 2018, 10, 582-591. DOI: 10.1039/C7NR05618D


  1. Rasulev B., Jabeen F.J., Stafslien S., Chisholm B.J., Bahr J., Ossowski M., Boudjouk P.R., Polymer coating materials and their fouling release activity: A cheminformatics approach to predict properties, ACS Applied Materials & Interfaces, 2017, 9 (2), 1781–1792
  2. Jabeen, F., Chen, M., Rasulev, B., Ossowski, M., Boudjouk, P. Refractive indices of diverse data set of polymers: A computational QSPR based study, Computational Materials Science, 2017, 137, 215-224
  3. Han, Y., Rasulev, B., Kilin, D.S. Photofragmentation of Tetranitromethane: Spin-Unrestricted Time-Dependent Excited-State Molecular Dynamics, The Journal of Physical Chemistry Letters, 2017, 8 (14), 3185–3192
  4. Han, Y., Meng, Q., Rasulev, B., May, P.S., Berry, M.T.,  Kilin D.S. Photoinduced Charge Transfer versus Fragmentation Pathways in Lanthanum Cyclopentadienyl Complexes, Journal of Chemical Theory and Computation, 2017, in press
  5. Mikolajczyk, A., Mulkiewicz, E., Rasulev, B., Marchelek, M., Diak, M., Hirano, S., Zaleska-Medynska, A., Puzyn, T., Gajewicz, A., Application of novel mixture-based descriptors in Nano-QSAR modeling of second generation TiO2-based nanomaterials, Green Chemistry, 2017, submitted
  6. Fjodorova N., Novic M., Gajewicz A., Rasulev B. The way to cover prediction for cytotoxicity of all existing nano-sized metal oxides by using neural network method, Nanotoxicology, 2017, 11(4), 475-483. DOI: 10.1080/17435390.2017.1310949
  7. Gooch A, Sizochenko N, Rasulev B, Gorb L, Leszczynski J. In Vivo Toxicity of Nitroaromatics: A Comprehensive QSAR Study, Environmental Toxicology and Chemistry, 2017, DOI: 10.1002/etc.3761
  8. Lucky Ahmed, B. Rasulev, S. Kar, J. Leszczynski, Inhibitors or Toxins? Large Library Target-Specific Screening of Fullerene-based Nanoparticles for Drug Design Purposes, Nanoscale, 2017, 9, 10263-10276
  9. González-Durruthy, M., Monserrat, J.M., Rasulev, B., Casañola-Martín, G.M., Barreiro Sorrivas, J.M., Paraíso-Medina, S., Maojo, V., González-Díaz, H., Pazos, A. and Munteanu, C.R. Carbon nanotubes’ effect on mitochondrial oxygen flux dynamics: polarography experimental study and machine learning models using star graph trace invariants of Raman spectra. Nanomaterials, 20177(11), 386.
  10. Petrosyan L.S., Kar S., Leszczynski J., Rasulev B. Exploring Simple, Interpretable, and Predictive QSPR Model of Fullerene C60 Solubility in Organic Solvents, Journal of Nanotoxicology and Nanomedicine (JNN), 2017, 2(1), 28-43 DOI: 10.4018/JNN.2017010103


  1. Golbamaki A., Golbamaki N., Sizochenko N., Rasulev B., Cassano A., Puzyn T., Leszczynski J., Benfenati E. Classification nano-SAR modeling of metal oxides nanoparticles genotoxicity based on comet assay data, Toxicology Letters, 2016, 258, S271
  2. Jagiello, K., Grzonkowska, M., Swirog, M., Ahmed, L., Rasulev, B., Avramopoulos, A., Papadopoulos, M.G., Leszczynski, J., Puzyn, T. Advantages and limitations of classic and 3D QSAR approaches in nano-QSAR studies based on biological activity of fullerene derivatives, Journal of Nanoparticle Research, 2016, 18:256
  3. Yilmaz, H., Ahmed, L., Rasulev, B., Leszczynski, J. Application of ligand- and receptor-based approaches for prediction of the HIV-RT inhibitory activity of fullerene derivatives, Journal of Nanoparticle Research, 2016, 18(5):123
  4. Watkins, M., Sizochenko, N.,·Rasulev, B., Leszczynski, J. Estimation of melting points of large set of persistent organic pollutants utilizing QSPR approach, Journal of Molecular Modeling, 2016, 22(3), 55
  5. Antypenko O.M., Kovalenko S., Rasulev B., Leszczynski J. Synthesis of 6-NR-Tetrazolo [1, 5-c] quinazolin-5 (6H)-ones and Their Anticancer Activity, Acta Chimica Slovenica, 2016, 63 (3), 638-645


  1. Golbamaki N., Rasulev B., Cassano A., Robinson R.L.M., Leszczynski J., Benfenati E., Cronin M.T.D., Genotoxicity of metal oxide nanomaterials: Review of Recent data and discussion of possible mechanisms, Nanoscale, 2015, 7(6), 2154-2168
  2. Ilardo M, Meringer M, Freeland S, Rasulev B, Cleaves HJ II. Extraordinarily adaptive properties of the genetically encoded amino acids, Scientific Reports, 2015, 5, 9414
  3. Sizochenko N., Rasulev B., Gajewicz A., Mokshyna E., Kuz’min VE, Leszczynski J., Puzyn T. Causal inference methods to assist in mechanistic interpretation of classification nano-SAR models, RSC Advances, 2015, 5 (95), 77739-77745
  4. Gajewicz A., Cronin M.T.D., Rasulev B., Leszczynski J., Puzyn T., Novel approach for efficient predictions properties of large pool of nanomaterials based on limited set of species: nano-read-across, Nanotechnology, 2015, 26, 015701
  5. Gajewicz A., Schaeublin N., Rasulev B., Hussain S., Leszczynska D., Puzyn T., Leszczynski J. Towards Understanding Mechanisms Governing Cytotoxicity of Metal Oxides Nanoparticles: Hints from Nano-QSAR Studies, 2015, Nanotoxicology, 2015, 9(3), 313-325
  6. Mikolajczyk A, Gajewicz A., Rasulev B.,Schaeublin N., Maurer-Gardner E., Hussain S., Leszczynski L., Puzyn T., Zeta Potential for Metal Oxide Nanoparticles: A Predictive Model Developed by a Nano-Quantitative Structure−Property Relationship Approach, Chemistry of Materials, 2015, 27(7), 2400-2407
  7. Reis H., Rasulev B., Papadopoulos M.G. and Leszczynski J., Reliable but Timesaving: In Search of an Efficient Quantum-chemical Method for the Description of Functional Fullerenes, Current Topics in Medicinal Chemistry, 2015, 15, 1845-1858
  8. Yilmaz H., Rasulev B., Leszczynski J., Modeling the Dispersibility of Single Walled Carbon Nanotubes in Organic Solvents by Quantitative Structure-Activity Relationship Approach, Nanomaterials, 2015, 5, 778-791
  9. Han, Y., Meng, Q., Rasulev, B., Kilin, D.S. Photofragmentation of Gas-Phase Lanthanum Iso-propyl-cyclopentadienyl Complex: Computational Modeling vs. Experiment, Journal of Physical Chemistry A, 2015, 119(44), 10838
  10. Yilmaz H., Sizochenko N., Rasulev B., Toropov A., Guzel Y., Kuz’min V., Leszczynska D., Leszczynski J. Journal of Food and Drug Analysis, 2015, 23 (2), 168-175


  1. Turabekova M., Rasulev B., Dzhakhangirov F.N., Toropov A.A., Leszczynska D., Leszczynski J., Aconitum and Delphinium Diterpenoid Alkaloids of Local Anesthetic Activity: Comparative QSAR Analysis Based on GA-MLRA/PLS and Optimal Descriptors Approach, Journal of Environmental Science and Health Part C, 2014, 32, 1-26
  2. Sizochenko N., Rasulev B., Gajewicz A., Kuzmin VE, Puzyn T., Leszczynski J. From Basic Physics to Mechanisms of Toxicity: Liquid Drop Approach Applied to Develop Predictive Classification Models for Toxicity of Metal Oxide Nanoparticles, 2014, Nanoscale, 6(22), 13986-13993
  3. Turabekova M.A., Rasulev B., Theodor M., Jackman J., Leszczynska, D., Leszczynski, J. Immunotoxicity of nanoparticles: Computational study suggests that CNTs and C60 fullerenes might be recognized as pathogens by Toll-like receptors, 2014, Nanoscale, 6, 3488
  4. Juretic D., Kusic H., Dionysiou D.D., Rasulev B., Bozic A.L., Modeling of photooxidative degradation of aromatics in water matrix; combination of mechanistic and structural-relationship approach, Chemical Engineering Journal, 2014, 257, 229-241
  5. Golbamaki N. Bakhtyari, Golbamaki A. Bakhtyari, Benfenati E., Cronin M., Rasulev B., Leszczynski J., Prediction of Genotoxicity of Nano Metal Oxides by Computational Methods: A New Decision Tree QSAR Model, Environmental and Molecular Mutagenesis, 2014, 55, S43-S43
  6. Mozolewska M., Krupa P., Rasulev B., Liwo A., Leszczynski J. Preliminary Studies of Interaction between Nanotubes and Toll-Like Receptors, Task Quarterly, 2014, 18 (4), 351-355
  7. Krupa P., Mozolewska M., Rasulev B., Czaplewski C., Leszczynski J. Towards Mechanisms of Nanotoxicity – Interaction of Gold Nanoparticles with Proteins and DNA, Task Quarterly, 2014, 18 (4), 337-341


  1. Ahmed L., Rasulev B., Turabekova M., Leszczynska D., Leszczynski J. Receptor- and ligand-based study of fullerene analogues: comprehensive computational approach including quantum-chemical, QSAR and molecular docking simulations, Organic & Biomolecular Chemistry, 2013, 11, 5798–5808
  2. Golbamaki N. Bakhtyari, Rasulev B., Leszczynski J., Benfenati E., Cronin M., Genotoxicity of Metal Oxide Nanoparticles: A New Predictive (Q) SAR Model, Environmental and Molecular Mutagenesis, 2013, 54, S48-S48


  1. Gajewicz A., Rasulev B., Dinadayalane T., Urbaszek P., Puzyn T., Leszczynska D., Leszczynski J. Advancing risk assessment of engineered nanomaterials: Application of computational approaches,  Advanced Drug Delivery Reviews, 2012, 64 (15), 1663-1693 (Impact Factor – 13.5)
  2. Toropov A.A., Toropova A.P., Rasulev B.F., Benfenati E., Gini G., Leszczynska D., Leszczynski J. Coral: CORAL: Binary Classifications (Active/Inactive) for Liver-Related Adverse Effects of Drugs,Current Drug Safety, 2012, 7(4), 257-261
  3. Rasulev B.F., Watkins M., Theodore M., Jackman J., Lesczynska D., Leszczynski J., Structures of gold clusters in the size range 2-2016 atoms. A quantum-chemical study by Extended Huckel and DFT, Nanoscience & Nanotechnology-A, 2012, 2(1), 2-10
  4. Primera-Pedrozo O.M., Arslan Z., Rasulev B., Leszczynski J., Room temperature synthesis of PbSe quantum dots in aqueous solution: Stabilization by interactions with ligands, Nanoscale, 2012, 4, 1312-1320
  5. Toropov A.A., Toropova A.P., Rasulev B.F., Benfenati E., Gini G., Leszczynska D., Leszczynski J. Coral: QSPR modeling of rate constants of reactions between organic aromatic pollutants and hydroxyl radical,Journal of Computational Chemistry, 2012, 33 (23), 1902-1906
  6. Toropova A.P., Toropov, A.A., Rasulev, B.F., Benfenati, E., Gini, G., Leszczynska, D., Leszczynski, J. QSAR models for ACE-inhibitor activity of tri-peptides based on representation of the molecular structure by graph of atomic orbitals and SMILES, Structural Chemistry, 2012, 23(6), 1873-1878
  7. Rasulev, B., Turabekova, M., Gorska, M., Kulig, K., Bielejewska, A., Lipkowski, J., Leszczynski, J. Use of quantitative structure-enantioselective retention relationship for the liquid chromatography chiral separation prediction of the series of pyrrolidin-2-one compounds, Chirality, 2012, 24(1), 72-77


  1. Puzyn T., Rasulev B., Gajewicz A., Hu X., Dasari T.P., Michalkova A., Hwang H.M., Toropov A., Leszczynska D., Leszczynski J. Using Nano-QSAR to predict the cytotoxicity of metal oxide nanoparticles, Nature Nanotechnology, 2011, 6, 175-178 (Impact Factor – 34.1)
  2. Petrova T., Rasulev B.F., Toropov A.A., Leszczynska D., Leszczynski J. Improved Model for Fullerene C60 Solubility in Organic Solvents Based on Quantum-Chemical and Topological Descriptors, Journal of Nanoparticle Research, 2011, 13 (8), 3235-3247
  3. Turabekova, M.A., Vinogradova, V.I., Werbovetz, K.A., Capers, J., Rasulev, B.F., Levkovich, M.G., Rakhimov, S.B., Abdullaev, N.D, Structure-activity relationship investigations of leishmanicidal N-benzylcytisine derivatives, Chemical Biology and Drug Design, 2011, 78 (1), pp. 183-189


  1. Cook S.M., Aker W.G., Rasulev B.F., Hwang H.-M., Leszczynski J., Jenkins J.J., Shockley V. Choosing safe dispersing media for C60 fullerenes by using cytotoxicity tests on the bacterium Escherichia coli, Journal of Hazardous Materials, 2010, 176 (1-3), 367-373
  2. Rasulev B.F., Kušic H., Lesczynska D., Leszczynski J., Koprivanac N. QSAR modeling of acute toxicity on mammals for aromatic compounds: the case study using oral LD50 for rats, Journal of Environmental Monitoring, 2010, 12 (5), 1037-1044
  3. Turabekova, M.A., Rasulev, B.F., Dzhakhangirov, F.N., Leszczynska, D., Leszczynski, J., Aconitum and Delphinium alkaloids of curare-like activity. QSAR analysis and molecular docking of alkaloids into AChBP, European Journal of Medicinal Chemistry, 2010, 45 (9), 3885-3894


  1. Kušić H., Rasulev B., Leszczynska D., Leszczynski J., Koprivanac N. Prediction of Rate Constants for Radical Degradation of Aromatic Pollutants in Water Matrix: A QSAR Study, Chemosphere, 2009, 75, 1128–1134
  2. Paukku Y., Rasulev B.F., Syrov V., Khushbaktova Z., Leszczynski J. Structure-Hepatoprotective Activity Relationship Study of Sesquiterpene Lactones: A QSAR Analysis, International Journal of Quantum Chemistry, 2009, 109, 17–27


  1. Rasulev B.F., Toropov A.A., Hamme A.T., Leszczynski J., Multiple Linear Regression Analysis and Optimal Descriptors: Predicting the Cholesteryl Ester Transfer Protein Inhibition Activity, QSAR and Combinatorial Science, 2008, 27 (5), 595-606
  2. Toropov A.A., Rasulev B.F., Leszczynski J. QSAR modeling of acute toxicity by balance of correlations, Bioorganic and Medicinal Chemistry, 2008, 16, 5999–6008.
  3. Toropov A.A., Rasulev B.F., Leszczynska D., Leszczynski J., Multiplicative SMILES Based Optimal Descriptors: QSPR Modeling of Fullerene C60 Solubility in Organic Solvents, Chemical Physics Letters, 2008, 457, 332–336
  4. Turabekova M.A., Rasulev B.F., Levkovich M.G., Abdullaev N.D. and Leszczynski J. Aconitum and Delphinium sp. Alkaloids as Antagonist Modulators of Voltage-Gated Na+ Channels. AM1/DFT Electronic Structure Investigations and QSAR Studies. Computational Biology and Chemistry, 2008, 32, 88-101
  5. Turabekova M.A., Rasulev B.F., Dzhakhangirov F.N. and Salikhov Sh.I., Aconitum and Delphinium alkaloids. “Drug-likeness” descriptors related to toxic mode of action, Environmental Toxicology and Pharmacology, 2008, 25, 310-320
  6. MA Turabekova, VI Vinogradova, BF Rasulev, MG Levkovich, K Werbovetz, J Capers, ND Abdullaev, Antiparasitic activity of certain isoquinoline alkaloids and their hypothetical complexes with oligonucleotides, Chemistry of Natural Compounds, 44 (3), 341-345


  1. Rasulev B.F., Saidkhodzhaev A.I., Nazrullaev S.S., Akhmedkhodzhaeva K.S., Khushbaktova Z.A., Leszczynski J., Molecular modeling and QSAR analysis of the estrogenic activity of terpenoids isolated from Ferula plants, SAR & QSAR in Environmental Research, 2007, 18 (7-8), 663-673
  2. Toropov A.A., Rasulev B.F., Leszczynska D., Leszczynski J., Additive SMILES based optimal descriptors: QSPR modeling of fullerene C60 solubility in organic solvents, Chemical Physics Letters, 2007, 444, 209-214
  3. Toropov A.A., Rasulev B.F., Leszczynski J., QSAR Modeling of Acute Toxicity for Nitrobenzene Derivatives towards Rats: Comparative analysis by MLRA and Optimal Descriptors, QSAR and Combinatorial Science, 2007, 26 (5), 686-693


  1. Isayev O., Rasulev B.F., Gorb L. and Leszczynski J, Structure-Toxicity Relationships of Nitroaromatic Compounds, Molecular Diversity, 2006, 10 (2) 233-245


  1. Rasulev B.F., Abdullaev N.D., Syrov V.N., Leszczynski J., A Quantitative Structure-Activity Relationship (QSAR) Study of the Antioxidant Activity of Flavonoids, QSAR and Combinatorial Science, 2005, 24, 9, 1056-1065.
  2. A. Turabekova, B. F. Rasulev, QSAR Analysis of the Structure—Toxicity Relationship of Aconitum and Delphinium Diterpene Alkaloids, Chemistry of Natural Compounds, 2005, 41(2), 213-219
  3. Tulyasheva M., Rasulev B., Tojiboev A.G., Turgunov K.K., Tashkhodjaev B., Abdullaev N.D., Shakhidoyatov K.M., Synthesis, tautomeric states and crystal structure of (Z)-ethyl 2-cyano-2-(3H-quinazoline-4-ylidene) acetate and (Z)-ethyl 2-cyano-2-(2-methyl-3H-quinazoline-4-ylidene) acetate, Molecules, 2005, 10(9), 1209-17


  1. Turabekova M., Rasulev B F., A QSAR Toxicity Study of a Series of Alkaloids with the Lycoctonine Skeleton, Molecules, 2004, 9, 1194-1207.
  2. Turabekova M., Rasulev B F., Levkovich, M.G., Aconitum and Delphinium sp. Alkaloids as Antagonist Modulators of Voltage-Gated Na Channels: PM3 and QSAR Investigations, BioChem Press, 2004, Nov 29 – Dec 12.


  1. Rasulev B.F., Levkovich M.G., Abdullaev N.D., Sham’yanov I.D., Analysis of the biological activity of some sesquiterpenoids by QSAR, Chemistry of Natural Compounds, 2000, p.3-5, special issue.


  1. Rasulev B.F., Kobilov M.N., Saidhodjaev A.I., Study of spatial structure of elemans renardine and renardinine by two-dimensional NMR spectroscopy methods, Chemistry of Natural Compounds, 1998, special issue.


  1. Rasulev B.F., Levkovich M.G., Abdullaev N.D., Investigation of the spatial structure of the sesquiterpene lactone hanphyllin by 1H NMR spectroscopy using the shift reagent Eu(FOD)3, Chemistry of Natural Compounds, 1995, 31, 196-199.


  1. Patent “Development of new cleaning agent”, (RU № 6046 dated 29.07.1999), Republic of Uzbekistan


  1. Toropov, A.A., Toropova, A.P., Benfenati, E., Nicolotti, O., Carotti, A., Nesmerak, K., Veselinović, A.M., Veselinović, J.B., Duchowicz, P.R., Bacelo, D. and Castro, E.A., Rasulev B., Leszczynska D., Leszczynski D. (2017). QSPR/QSAR analyses by means of the CORAL software: results, challenges, perspectives. In Pharmaceutical Sciences: Breakthroughs in Research and Practice, IGI Global, USA, pp. 929-955.


  1. Rasulev, B. (2016) “Recent Developments in 3D QSAR and Molecular Docking Studies of Organic and Nanostructures”, In: Handbook of Computational Chemistry, Eds. Jerzy Leszczynski (Jackson State University, USA) and Tomasz Puzyn (University of Gdansk, Poland), Springer, Netherlands


  1. Majumdar D., Roszak S., Wang J., Dinadayalane T.C., Rasulev B., Pinto H., Leszczynski J. (2014) “Advances in In Silico Research on Nerve Agents”, In:  Practical Aspects of Computational Chemistry III, Ed. Leszczynski J., Chapter 10, Springer US, pp.283-322


  1. Rasulev B., Gajewicz,A., Puzyn T., Leszczynska D., Leszczynski J. (2012) “Nano-QSAR: Advances and Challenges”, In: Towards Efficient Designing of Safe Nanomaterials,  Eds: Jerzy Leszczynski (Jackson State University, USA) and Tomasz Puzyn (University of Gdansk, Poland),  Chapter 10, Royal Society of Chemistry, UK, ISBN 9781849734530 (This book is the first to provide a comprehensive review of recent progress and challenges in the risk assessment of nanomaterials by empirical and computational techniques).


  1. Rasulev B., Leszczynska D., Leszczynski J. (2011) “Nanoparticles: Towards Predicting Their Toxicity and Physico-Chemical Properties”, In: Advanced Methods and Applications in Chemoinformatics: Research Progress and New Applications, Eds. Castro E.A., Haghi  A.K., Chapter 3, IGI Global, 2011, 92-110


  1. Toropov A.A., Rasulev B.F., Leszczynska D. and Leszczynski J. (2008) “New Approach to QSPR Modeling of Fullerene C60 Solubility in Organic Solvents: An Application of SMILES-Based Optimal Descriptors”, In: Medicinal Chemistry and Pharmacological Potential of Fullerenes and Carbon Nanotubes, Eds. F. Cataldo, T. Da Ros, Chapter 14, Springer Science + Business Media B.V.