{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,3]],"date-time":"2025-12-03T16:58:38Z","timestamp":1764781118181,"version":"3.46.0"},"reference-count":43,"publisher":"MDPI AG","issue":"23","license":[{"start":{"date-parts":[[2025,12,2]],"date-time":"2025-12-02T00:00:00Z","timestamp":1764633600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Ministry of Science and Higher Education of the Russian Federation for large scientific projects in priority areas of scientific and technological development","award":["075-15-2024-540"],"award-info":[{"award-number":["075-15-2024-540"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Bikaverin is a polyketide pigment metabolite produced by certain Fusarium genus fungi. It has a number of promising applications due to its biological properties, including a cytotoxic effect against certain cancer cell lines, antioomycete and nematicidal biological activity, and potential antiviral activity. A more accurate structural characterization using quantum chemical calculation methods may facilitate the study of other useful biological properties. Therefore, in this study, a single-molecule density functional theory study of bikaverin in chloroform solvent was conducted. In addition to the lowest state, two rotational conformers with energies higher by 0.74 and 0.32 kcal\/mol were found, as well as the presence of a stable low-energy tautomeric state higher in energy by 1 kcal\/mol. IR absorption spectra and UV-visible electronic absorption spectra were modeled for certain states. The attribution of the observed spectral peculiarities was performed. Vibrational modes and peaks sensitive to structural peculiarities were proposed for the IR absorption spectra of various energy states. The results obtained can be used to further control the structure of bikaverin and its derivatives.<\/jats:p>","DOI":"10.3390\/molecules30234634","type":"journal-article","created":{"date-parts":[[2025,12,3]],"date-time":"2025-12-03T16:47:37Z","timestamp":1764780457000},"page":"4634","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Theoretical Investigation of Structural and Optical Peculiarities of Bikaverin Fungal Pigment in Chloroform Solution"],"prefix":"10.3390","volume":"30","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2678-474X","authenticated-orcid":false,"given":"Anastasia","family":"Povolotckaia","sequence":"first","affiliation":[{"name":"Federal Scientific Agroengineering Center VIM, 109428 Moscow, Russia"},{"name":"Center for Optical and Laser Materials Research, St. Petersburg State University, 198504 St. Petersburg, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3114-3410","authenticated-orcid":false,"given":"Dmitrii","family":"Pankin","sequence":"additional","affiliation":[{"name":"Center for Optical and Laser Materials Research, St. Petersburg State University, 198504 St. Petersburg, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sergey","family":"Belousov","sequence":"additional","affiliation":[{"name":"Department of Processes and Machines in Agribusiness, Kuban State Agrarian University Named After I.T. Trubilin, 350044 Krasnodar, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Andrey","family":"Boyko","sequence":"additional","affiliation":[{"name":"Don State Technical University, 346780 Rostov-on-Don, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sergey","family":"Akulov","sequence":"additional","affiliation":[{"name":"Federal Scientific Agroengineering Center VIM, 109428 Moscow, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2254-0174","authenticated-orcid":false,"given":"Evgenii","family":"Borisov","sequence":"additional","affiliation":[{"name":"Center for Optical and Laser Materials Research, St. Petersburg State University, 198504 St. Petersburg, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Anatoliy","family":"Gulyaev","sequence":"additional","affiliation":[{"name":"Federal Scientific Agroengineering Center VIM, 109428 Moscow, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8814-6906","authenticated-orcid":false,"given":"Sergey","family":"Gudkov","sequence":"additional","affiliation":[{"name":"Federal Scientific Agroengineering Center VIM, 109428 Moscow, Russia"},{"name":"Prokhorov General Physics Institute of the Russian Academy of Sciences, 119991 Moscow, Russia"},{"name":"Bauman Moscow State Technical University, 5 2nd Baumanskaya St., 105005 Moscow, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Andrey","family":"Izmailov","sequence":"additional","affiliation":[{"name":"Federal Scientific Agroengineering Center VIM, 109428 Moscow, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5727-8706","authenticated-orcid":false,"given":"Maxim","family":"Moskovskiy","sequence":"additional","affiliation":[{"name":"Federal Scientific Agroengineering Center VIM, 109428 Moscow, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2025,12,2]]},"reference":[{"key":"ref_1","first-page":"2788","article-title":"Crystal and Molecular Structure of the Chloroform Solvate of Bikaverin","volume":"16","author":"Bright","year":"1971","journal-title":"J. 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