@misc{MTMT:35218538, title = {Studies on the total syntheses of β‑carboline alkaloids orthoscuticellines A and B}, url = {https://m2.mtmt.hu/api/publication/35218538}, author = {Pollák, Patrik and Garádi, Zsófia and Volk, Balázs and Dancsó, András and Simig, Gyula and Milen, Mátyás}, unique-id = {35218538}, year = {2024}, orcid-numbers = {Garádi, Zsófia/0000-0002-0152-2746; Volk, Balázs/0000-0002-2019-1874; Dancsó, András/0000-0001-8460-217X; Simig, Gyula/0000-0002-2569-6476} } @misc{MTMT:35054151, title = {Digitális megoldások alkalmazása az eljárásfejlesztés, illetve méretnövelés során : egy példa az iparból}, url = {https://m2.mtmt.hu/api/publication/35054151}, author = {Borsos, Ákos and Hámori, Csaba and Szilágyi, Emőke and Spaits, András and Farkas, Ferenc and Százdi, László and Kátainé Fadgyas, Katalin and Volk, Balázs and Szilágyi, Botond}, unique-id = {35054151}, year = {2024}, orcid-numbers = {Volk, Balázs/0000-0002-2019-1874} } @misc{MTMT:35053918, title = {Egy tucat év, két tucat új gyűrűrendszer}, url = {https://m2.mtmt.hu/api/publication/35053918}, author = {Volk, Balázs}, unique-id = {35053918}, year = {2024}, orcid-numbers = {Volk, Balázs/0000-0002-2019-1874} } @misc{MTMT:35051016, title = {Ortoszkuticellin A és B alkaloidok szintézisének vizsgálata}, url = {https://m2.mtmt.hu/api/publication/35051016}, author = {Pollák, Patrik and Garádi, Zsófia and Volk, Balázs and Dancsó, András and Simig, Gyula and Milen, Mátyás}, unique-id = {35051016}, year = {2024}, orcid-numbers = {Garádi, Zsófia/0000-0002-0152-2746; Volk, Balázs/0000-0002-2019-1874; Dancsó, András/0000-0001-8460-217X; Simig, Gyula/0000-0002-2569-6476} } @misc{MTMT:34882898, title = {Studies on the total syntheses of β carboline alkaloids orthoscuticellines A and B}, url = {https://m2.mtmt.hu/api/publication/34882898}, author = {Pollák, Patrik and Garádi, Zsófia and Volk, Balázs and Dancsó, András and Simig, Gyula and Milen, Mátyás}, unique-id = {34882898}, year = {2024}, orcid-numbers = {Garádi, Zsófia/0000-0002-0152-2746; Volk, Balázs/0000-0002-2019-1874; Dancsó, András/0000-0001-8460-217X; Simig, Gyula/0000-0002-2569-6476} } @article{MTMT:34778896, title = {Computational Studies on the Diastereospecific Lithium Variant of Oppenauer Oxidation of a Tofisopam Intermediate}, url = {https://m2.mtmt.hu/api/publication/34778896}, author = {Ábrányi-Balogh, Péter and Molnárné Samu, Erika and Pánczél, János K. and Benkő, Zoltán and Simig, Gyula and Volk, Balázs}, doi = {10.1021/acs.joc.3c02660}, journal-iso = {J ORG CHEM}, journal = {JOURNAL OF ORGANIC CHEMISTRY}, volume = {89}, unique-id = {34778896}, issn = {0022-3263}, year = {2024}, eissn = {1520-6904}, pages = {5298-5303}, orcid-numbers = {Benkő, Zoltán/0000-0001-6647-8320; Simig, Gyula/0000-0002-2569-6476; Volk, Balázs/0000-0002-2019-1874} } @article{MTMT:34719334, title = {Selective Transformation of 1,3‐Cyclooctadiene into Novel Functionalized Azaheterocycles, β‐Amino Esters, and Lactams by Means of Ring‐Rearrangement Metathesis}, url = {https://m2.mtmt.hu/api/publication/34719334}, author = {Semghouli, Anas and Drahos, László and Volk, Balázs and Kiss, Loránd}, doi = {10.1002/ejoc.202400170}, journal-iso = {EUR J ORG CHEM}, journal = {EUROPEAN JOURNAL OF ORGANIC CHEMISTRY}, volume = {27}, unique-id = {34719334}, issn = {1434-193X}, abstract = {Diversity‐oriented synthesis of some novel functionalized azaheterocyclic β‐amino esters with multiple chiral centers from 1,3‐cyclooctadiene‐based β‐amino acids through a stereocontrolled synthetic route has been accomplished. The strategy was based on the creation of some novel unsaturated N‐protected cyclic β‐amino esters from 1,3‐cyclooctadiene. Products were subjected to ring‐opening metathesis (ROM) followed by selective ring‐closing metathesis (RCM). A comparative investigation on the selectivity, regarding the catalysts, yields, conversions, and substrate directing effect on ring‐rearrangement metathesis (RRM) transformation has been accomplished. Importantly, the procedure used in this synthetic process does not affect the configuration of the chiral centers. The pathway takes place across conservation of the configurations of the stereocenters; therefore, the architectural skeleton of the starting cyclooctene‐based β‐amino acids predetermined the structure of the new azaheterocyclic systems.}, year = {2024}, eissn = {1099-0690}, orcid-numbers = {Drahos, László/0000-0001-9589-6652; Volk, Balázs/0000-0002-2019-1874} } @article{MTMT:34681008, title = {Dynamic Modeling and Optimal Design Space Determination of Pharmaceutical Crystallization Processes: Realizing the Synergy between Off-the-Shelf Laboratory and Industrial Scale Data}, url = {https://m2.mtmt.hu/api/publication/34681008}, author = {Orosz, Álmos and Szilágyi, Emőke and Spaits, András and Borsos, Ákos and Farkas, Ferenc and Markovits, Imre and Százdi, László and Volk, Balázs and Kátainé Fadgyas, Katalin and Szilágyi, Botond}, doi = {10.1021/acs.iecr.3c03954}, journal-iso = {IND ENG CHEM RES}, journal = {INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH}, volume = {63}, unique-id = {34681008}, issn = {0888-5885}, abstract = {Well-designed and operated pharmaceutical crystallization can enhance the key features of the active pharmaceutical ingredients, which can be taken to the next level by a model-based design. Model development not only requires computer implementation, kinetic identification, and advanced programming skills but also a suitable number of information-rich experiments. Numerous products have been crystallized for a long time, with many related laboratory-scale experiments and plant-scale manufacturing data accumulated from past developments and productions. The question arises: can these historical data be utilized to build process models, which can be used subsequently to optimize processes? We aim to demonstrate in this study that this approach can be feasible. To illustrate this, we used the data of two commercial crystallization production campaigns, totaling 16 industrial crystallizations, and six laboratory experiments, four of which were formerly performed for different purposes. Our tailored PBM involves primary and secondary nucleation, crystal growth, and dissolution and can simultaneously reproduce laboratory- and plant-scale dynamics. Despite relying on nontargeted experiments and measuring/sampling strategy, the estimated parameters were accurate, with an average deviation between the nominal values and 95% confidence interval bonds of 16.1%. The model was employed to construct an optimal design space (DS) for a temperature cycling operation involving, as a constraint, 2, 3, and 4 cycles: the goal was to define a temperature domain with minimal batch time and heating/cooling energy demand that respects the constraints on the product PSD and heating/cooling rates. The problem was solved as a constrained robust optimization, where discrete temperature stamps and corresponding time stamps were optimized. The optimal operation halved the current batch time. The optimized temperature profile was validated on a laboratory scale for two particle size specifications. More expansive DS (1 vs 0.5 h random temperature variation allowed around the nominal temperature profile) was observed to translate to longer batch times (30 vs 25 h) and deeper temperature cycles of 40 vs 20 °C, reflecting a trade-off between nominal performance and robustness. The optimal laboratory-scale operation was validated successfully by repeated experiments. © 2024 American Chemical Society.}, keywords = {Temperature control; Optimal systems; Constrained optimization; particle size; Product design; Key feature; Laboratories; Industrial scale; Crystallization process; Temperature profiles; Economic and social effects; Batch time; Pharmaceutical crystallizations; Active pharmaceuticals ingredients; Dynamics models; Modeling designs; Optimal design space}, year = {2024}, eissn = {1520-5045}, pages = {4068-4082}, orcid-numbers = {Orosz, Álmos/0000-0003-0825-3275; Volk, Balázs/0000-0002-2019-1874; Szilágyi, Botond/0000-0001-7777-9612} } @article{MTMT:34532109, title = {Studies on the total syntheses of β ‑carboline alkaloids orthoscuticellines A and B}, url = {https://m2.mtmt.hu/api/publication/34532109}, author = {Pollák, Patrik and Garádi, Zsófia and Volk, Balázs and Dancsó, András and Simig, Gyula and Milen, Mátyás}, doi = {10.1080/14786419.2024.2306600}, journal-iso = {NAT PROD RES}, journal = {NATURAL PRODUCT RESEARCH}, unique-id = {34532109}, issn = {1478-6419}, year = {2024}, eissn = {1478-6427}, orcid-numbers = {Garádi, Zsófia/0000-0002-0152-2746; Volk, Balázs/0000-0002-2019-1874; Dancsó, András/0000-0001-8460-217X; Simig, Gyula/0000-0002-2569-6476} } @article{MTMT:34483970, title = {Points of Interest in the Chemistry of the Levomepromazine Drug Substance: Recycling of Undesired Enantiomer, Identification of New Phenothiazine Dimers, Synthesis of a Pharmacopeial Impurity, and an Unexpected Rearrangement}, url = {https://m2.mtmt.hu/api/publication/34483970}, author = {Poszávácz, László and Porcs-Makkay, Márta and Halász, Judit and Mórász, Tamás and Nagy, Tamás and Kátainé Fadgyas, Katalin and Simig, Gyula and Volk, Balázs}, doi = {10.1021/acs.oprd.3c00368}, journal-iso = {ORG PROCESS RES DEV}, journal = {ORGANIC PROCESS RESEARCH & DEVELOPMENT}, volume = {28}, unique-id = {34483970}, issn = {1083-6160}, year = {2024}, eissn = {1520-586X}, pages = {281-292}, orcid-numbers = {Simig, Gyula/0000-0002-2569-6476; Volk, Balázs/0000-0002-2019-1874} }