Design, preparation and characterization of 7-hydroxy-4-methylcoumarin-based deep eutectic solventsElectronic supplementary information (ESI) available. See DOI: https://doi.org/10.1039/d3nj02264a

Authors: Kovač, Martina Jakovljević, Molnar, Maja, Jednačak, Tomislav, Balić, Tomislav, Novak, Jurica

Source: New journal of chemistry. 47(35):16484-16493

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The design of compounds with desirable properties – The anti‐HIV case study

Authors: Novak, Jurica, Pathak, Prateek, Grishina, Maria A., Potemkin, Vladimir A.

Source: Journal of computational chemistry. 44(10):1016-1030

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Computational and experimental therapeutic efficacy analysis of andrographolide phospholipid complex self-assembled nanoparticles against Neuro2a cells

Authors: Mourya, Atul, Pingle, Purva, Babu, Chanti Katta, Veerabomma, Harithasree, Sainaga Jyothi, Vaskuri G.S., Novak, Jurica, Pathak, Prateek, Grishina, Maria, Verma, Amita, Kumar, Rahul, Singh, Pankaj Kumar, Khatri, Dharmendra Kumar, Singh, Shashi Bala, Madan, Jitender

Source: In BBA - General Subjects February 2023 1867(2)

Exploring potential inhibitors against Kyasanur forest disease by utilizing molecular dynamics simulations and ensemble docking

Authors: Kandagalla, Shivananda, Novak, Jurica, Shekarappa, Sharath Belenahalli, Grishina, Maria A., Potemkin, Vladimir A., Kumbar, Bhimanagoud

Source: Journal of biomolecular structure & dynamics. 40(24):13547-13563

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Proposition of a new allosteric binding site for potential SARS-CoV-2 3CL protease inhibitors by utilizing molecular dynamics simulations and ensemble docking

Authors: Novak, Jurica, Rimac, Hrvoje, Kandagalla, Shivananda, Pathak, Prateek, Naumovich, Vladislav, Grishina, Maria, Potemkin, Vladimir

Source: Journal of biomolecular structure & dynamics. 40(19):9347-9360

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Gaussian field-based 3D-QSAR and molecular simulation studies to design potent pyrimidine–sulfonamide hybrids as selective BRAFV600E inhibitorsElectronic supplementary information (ESI) available. See DOI: https://doi.org/10.1039/d2ra05751d

Authors: Singh, Ankit Kumar, Novak, Jurica, Kumar, Adarsh, Singh, Harshwardhan, Thareja, Suresh, Pathak, Prateek, Grishina, Maria, Verma, Amita, Yadav, Jagat Pal, Khalilullah, Habibullah, Pathania, Vikas, Nandanwar, Hemraj, Jaremko, Mariusz, Emwas, Abdul-Hamid, Kumar, Pradeep

Source: RSC advances. 12(46):30181-30200

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On the propensity of formation of cyclobutane dimers in face-to-face and face-to-back uracil stacks in solutionElectronic supplementary information (ESI) available. See DOI: https://doi.org/10.1039/d2cp00495j

Authors: Milovanović, Branislav, Novak, Jurica, Etinski, Mihajlo, Domcke, Wolfgang, Došlić, Nađa

Source: Physical chemistry chemical physics. 24(24):14836-14845

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Electronic properties investigation of human dihydrofolate reductase complexes with ligands

Authors: Naumovich, Vladislav, Grishina, Maria, Novak, Jurica, Pathak, Prateek, Potemkin, Vladimir, Shahbaaz, Mohd, Abdellattif, Magda H.

Source: Journal of biomolecular structure & dynamics. 40(11):4775-4790

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Platinum(IV) compounds as potential drugs: a quantitative structureactivity relationship study.

Authors: Novak, Jurica^1,2 jurica.novak@biotech.uniri.hr, Zykova, Alena R.³, Potemkin, Vladimir A.¹, Sharutin, Vladimir V.³, Sharutina, Olga K.³

Source: BioImpacts. Sep2023, Vol. 13 Issue 5, p373-382. 10p.

Subject Terms: *MACHINE learning, *DOSAGE forms of drugs, *PLATINUM, *QSAR models, *DRUG design, *ANTI-inflammatory agents, *ANTIVIRAL agents

Fluorinated twist-bend nematogens: the role of intermolecular interaction

Authors: Knežević, Anamarija, Dokli, Irena, Novak, Jurica, Kontrec, Darko, Lesac, Andreja

Source: Liquid crystals. 48(5):756-766

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Simulation of UV absorption spectra and relaxation dynamics of uracil and uracil–water clustersElectronic supplementary information (ESI) available: See DOI: 10.1039/d0cp05618a

Authors: Milovanović, Branislav, Novak, Jurica, Etinski, Mihajlo, Domcke, Wolfgang, Došlić, Nađa

Source: Physical chemistry chemical physics. 23(4):2594-2604

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100116417845.0x000001&indx=1&recIds=ETOCvdc_100116417845.0x000001

On the Possible Role of an Intermolecular Charge Transfer State in the Excitation of the Biologically Active Bond of the Retinal Chromophore-counterion Pair

Authors: Novak, Jurica, Mališ, Momir, Došlić, Nađa

Source: Croatica chemica acta. 93(4):303-310

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN631232199&indx=1&recIds=ETOCRN631232199

The Influence of Hydrogen Atoms on the Performance of Radial Distribution Function-Based Descriptors in the Chemoinformatic Studies of HIV-1 Protease Complexes with Inhibitors

Authors: Novak, Jurica, Grishina, Maria A., Potemkin, Vladimir A.

Source: Current drug discovery technologies. 18(3):414-422

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100123194734.0x000001&indx=1&recIds=ETOCvdc_100123194734.0x000001

Design, one-pot synthesis, computational and biological evaluation of diaryl benzimidazole derivatives as MEK inhibitors.

Authors: Ram, Teja, Singh, Ankit Kumar, Pathak, Prateek, Kumar, Adarsh, Singh, Harshwardhan, Grishina, Maria, Novak, Jurica, Kumar, Pradeep

Source: Journal of Biomolecular Structure & Dynamics; 2024, Vol. 42 Issue 21, p11812-11827, 16p

Unraveling the Serotonergic Mechanism of Stress-Related Anxiety: Focus on Co-Treatment with Resveratrol and Selective Serotonin Reuptake Inhibitors.

Authors: Tseilikman, Vadim E., Tseilikman, Olga B., Karpenko, Marina N., Traktirov, Dmitrii S., Obukhova, Daria A., Shatilov, Vladislav A., Zhukov, Maxim S., Manuilov, Gennady V., Yegorov, Oleg N., Aristov, Maxim R., Lipatov, Ilya A., Buksha, Irina A., Epitashvili, Alexandr E., Pashkov, Anton A., Novak, Jurica

Source: Biomedicines; Nov2024, Vol. 12 Issue 11, p2455, 21p

Subject Terms: SEROTONIN uptake inhibitors, SEROTONINERGIC mechanisms, GENE expression, TRANQUILIZING drugs, PSYCHOLOGICAL stress, ANXIETY disorders

Polyphenolic rich extract of Oroxylum indicum alleviate β-glucuronidase activity via down-regulate oxidative stress: Experimental and computational studies

Authors: Pathak, Prateek, Novak, Jurica, Naumovich, Vladislav, Grishina, Maria, Balkrishna, Acharya, Sharma, Niti, Sharma, Vinay, Potemkin, Vladimir, Verma, Amita

Source: In Biocatalysis and Agricultural Biotechnology October 2020 29

Green Synthesis of Genistein‐Fortified Zinc Ferrite Nanoparticles as a Potent Hepatic Cancer Inhibitor: Validation through Experimental and Computational Studies

Authors: Otuechere, Chiagoziem A., Neupane, Netra P., Adewuyi, Adewale, Pathak, Prateek, Novak, Jurica, Grishina, Maria, Khalilullah, Habibullah, Jaremko, Mariusz, Verma, Amita

Source: Chemistry & biodiversity. 20(8)

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Can Resveratrol Influence the Activity of 11β-Hydroxysteroid Dehydrogenase Type 1? A Combined In Silico and In Vivo Study.

Authors: Novak, Jurica^1,2 (AUTHOR) jurica.novak@biotech.uniri.hr, Tseilikman, Vadim E.³ (AUTHOR), Tseilikman, Olga B.^3,4 (AUTHOR), Lazuko, Svetlana S.⁵ (AUTHOR), Belyeva, Lyudmila E.⁶ (AUTHOR), Rahmani, Azam⁷ (AUTHOR), Fedotova, Julia⁸ (AUTHOR) jurica.novak@biotech.uniri.hr

Source: Pharmaceuticals (14248247). Feb2023, Vol. 16 Issue 2, p251. 17p.

Subject Terms: *RESVERATROL, *HIGH-calorie diet, *MOLECULAR dynamics, *MAZE tests, *POST-traumatic stress disorder, *PLANT polyphenols, *LIGAND binding (Biochemistry)

Structural isomers of saligenin-based β2-agonists: synthesis and insight into the reaction mechanismElectronic supplementary information (ESI) available: File 1: 1H and 13C NMR spectra of products, detailed NMR information obtained from 2D NMR spectra and NOESY spectra of compounds 6 and 10, Cartesian coordinates and computed total energies of complexes, IRC curves of transitions states. File 2: The normal mode of the transition state of the para-quinone methide – methylamine reaction complex leading to β-aryl-β-amino alcohol isomer with imaginary frequency of 139.4i cm−1. File 3: The normal mode of the transition state of the bromo alcohol 3 – methylamine reaction complex leading to product B with imaginary frequency of 390.2i cm−1. File 4: The normal mode of the transition state of the bromo alcohol 3 – methylamine reaction complex leading to product A with imaginary frequency of 413.2i cm−1. See DOI: 10.1039/d0ob02095h

Authors: Knežević, Anamarija, Novak, Jurica, Bosak, Anita, Vinković, Marijana

Source: Organic & biomolecular chemistry. 18(47):9675-9688

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Performance of radial distribution function-based descriptors in the chemoinformatic studies of HIV-1 protease

Authors: Novak, Jurica, Grishina, Maria A, Potemkin, Vladimir A, Gasteiger, Johann

Source: Future medicinal chemistry. 12(4):299-309

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100186569162.0x000001&indx=1&recIds=ETOCvdc_100186569162.0x000001