{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,10]],"date-time":"2026-03-10T22:43:24Z","timestamp":1773182604768,"version":"3.50.1"},"reference-count":44,"publisher":"MDPI AG","issue":"4","license":[{"start":{"date-parts":[[2021,4,3]],"date-time":"2021-04-03T00:00:00Z","timestamp":1617408000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100014810","name":"Fondazione di Sardegna","doi-asserted-by":"publisher","award":["Project \u201cPRID 2015\u201d"],"award-info":[{"award-number":["Project \u201cPRID 2015\u201d"]}],"id":[{"id":"10.13039\/100014810","id-type":"DOI","asserted-by":"publisher"}]},{"name":"IDEA - AISBL","award":["does not apply"],"award-info":[{"award-number":["does not apply"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Symmetry"],"abstract":"<jats:p>The ability to accurately measure or predict several physicochemical properties of molecules which play a role as active substances in drugs can be of strategic importance for pharmacological applications, in addition to its possible interest in fundamental research. Chirality is a relevant feature in the characterization of drug molecules: enantiomers can show different pharmacological activity and adverse effects. The ability to separate stereoisomers and to assign their absolute configuration can thus be crucial. Circular dichroism (CD) spectra are a useful tool to distinguish between enantiomers. In this work we apply an in-house developed code, based on an efficient DFT approach for circular dichroism, to fully characterize the molecular optical properties in the case of few selected fundamental molecules for current medical and pharmaceutical research, namely avibactam, as representative of non \u03b2-lactam inhibitors, two cephems (cefepime and cefoxitin), as examples of \u03b2-lactam antibiotics, and idelalisib, as a recent relevant anticancer active substance to treat major leukemias. For the above molecules, in addition to their optical absorption spectra, we calculate their CD spectra within state-of-the-art computational techniques. We then investigate both the conformational and chemical sensitivity of absorption and CD spectra for the chosen molecules. The outcomes of the present research could be of fundamental importance to gain additional information on molecules involved in therapeutic protocols for severe diseases or in drug design.<\/jats:p>","DOI":"10.3390\/sym13040601","type":"journal-article","created":{"date-parts":[[2021,4,3]],"date-time":"2021-04-03T22:03:36Z","timestamp":1617487416000},"page":"601","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Ab Initio Spectroscopic Investigation of Pharmacologically Relevant Chiral Molecules: The Cases of Avibactam, Cephems, and Idelalisib as Benchmarks for Antibiotics and Anticancer Drugs"],"prefix":"10.3390","volume":"13","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0153-5491","authenticated-orcid":false,"given":"Elena","family":"Molteni","sequence":"first","affiliation":[{"name":"Department of Physics, Universit\u00e0 degli Studi di Milano, via Celoria 16, 20133 Milano, Italy"},{"name":"European Theoretical Spectroscopy Facility (ETSF, <uri>www.etsf.eu<\/uri>)"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9532-5083","authenticated-orcid":false,"given":"Giovanni","family":"Onida","sequence":"additional","affiliation":[{"name":"Department of Physics, Universit\u00e0 degli Studi di Milano, via Celoria 16, 20133 Milano, Italy"},{"name":"European Theoretical Spectroscopy Facility (ETSF, <uri>www.etsf.eu<\/uri>)"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4272-902X","authenticated-orcid":false,"given":"Matteo","family":"Ceccarelli","sequence":"additional","affiliation":[{"name":"Department of Physics, Universit\u00e0 degli Studi di Cagliari, Cittadella Universitaria di Monserrato, S.P. Monserrato-Sestu Km. 0.700, 09042 Monserrato, Italy"},{"name":"CNR-IOM SLACS Cagliari, Universit\u00e0 degli Studi di Cagliari, Cittadella Universitaria di Monserrato, S.P. Monserrato-Sestu Km. 0.700, 09042 Monserrato, Italy"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9746-3025","authenticated-orcid":false,"given":"Giancarlo","family":"Cappellini","sequence":"additional","affiliation":[{"name":"European Theoretical Spectroscopy Facility (ETSF, <uri>www.etsf.eu<\/uri>)"},{"name":"Department of Physics, Universit\u00e0 degli Studi di Cagliari, Cittadella Universitaria di Monserrato, S.P. Monserrato-Sestu Km. 0.700, 09042 Monserrato, Italy"},{"name":"CNR-IOM SLACS Cagliari, Universit\u00e0 degli Studi di Cagliari, Cittadella Universitaria di Monserrato, S.P. Monserrato-Sestu Km. 0.700, 09042 Monserrato, Italy"}]}],"member":"1968","published-online":{"date-parts":[[2021,4,3]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"997","DOI":"10.1056\/NEJMoa1315226","article-title":"Idelalisib and Rituximab in Relapsed Chronic Lymphocytic Leukemia","volume":"370","author":"Furman","year":"2014","journal-title":"N. Engl. J. Med."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"164","DOI":"10.1038\/s41579-019-0294-2","article-title":"Porins and small-molecule translocation across the outer membrane of Gram-negative bacteria","volume":"18","author":"Vergalli","year":"2020","journal-title":"Nat. Rev. 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