{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,22]],"date-time":"2026-08-22T05:22:59Z","timestamp":1787376179421,"version":"build-2736575974"},"reference-count":62,"publisher":"MDPI AG","issue":"16","license":[{"start":{"date-parts":[[2026,8,20]],"date-time":"2026-08-20T00:00:00Z","timestamp":1787184000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100014786","name":"Northern Border University","doi-asserted-by":"crossref","award":["NBU-FFR-2026-2386-03"],"award-info":[{"award-number":["NBU-FFR-2026-2386-03"]}],"id":[{"id":"10.13039\/501100014786","id-type":"DOI","asserted-by":"crossref"}]},{"award":["NBU-FFR-2026-2386-03"],"award-info":[{"award-number":["NBU-FFR-2026-2386-03"]}],"id":[{"id":"https:\/\/ror.org\/03j9tzj20","id-type":"ROR","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Int. J. Mol. Sci.","IJMS"],"abstract":"<jats:p>Nonlinear optical (NLO) active chromophores and their applications in photothermal therapy (PTT) demonstrate great potential in modern theragnostics, owing to their efficient light\u2013matter interactions. A recognized D\u2013\u03c0\u2013A chromophore, FTC-3f, which is reported to exhibit a high photothermal conversion efficiency (~51.11%), was structurally modified with various spacers and acceptors to elucidate enhanced PTT and NLO behavior through DFT and TD-DFT simulations. Molecular geometries were optimized at the B3LYP\/6-31G (d, p) level. Their electronic properties, charge separation, and efficient transition pathways were analyzed using frontier molecular orbitals (FMOs), density of states (DOS), UV\u2013visible spectroscopy, photon-induced electron transfer (PET), and transition density matrix (TDM) analysis. Among all the derivatives, D4 exhibited the smallest HOMO\u2013LUMO energy gap (1.701 eV). The highest first-order hyperpolarizability (\u03b2) values are found for D4 (1.50 \u00d7 105 in the gas phase, 7.40 \u00d7 105 in water, 3.06 \u00d7 105 in benzene solvent). The \u03b2HRS is found to be in the range 5.11 \u00d7 104 to 2.97 \u00d7 104 and DR (3.65 \u00d7 105 to 4.53 \u00d7 104) supports the strong NLO response and strong synergistic donor\u2013acceptor interactions. The designed chromophores exhibit much higher SHG and EOPE responses at 532, 1907.21, and 1064 nm than FTC-3F, indicating great potential for the synthesis of effective NLO nanomedicine. Molecular docking with bovine serum albumin (PDB ID: 4F5S) and Bcl-2 (PDB ID: 2W3L) suggested favorable binding conformations, consistent with a potential for transport and apoptotic-targeting behavior. All 3D molecular descriptor parameters indicate that the designed chromophores have potential for preferential targeting in PTT. This study investigates how structural modifications of donor\u2013\u03c0\u2013acceptor chromophores influence their electronic, optical, nonlinear optical, and theragnostic properties, providing insights into molecular design strategies for advanced NLO-based nanomedicine applications.<\/jats:p>","DOI":"10.3390\/ijms27167468","type":"journal-article","created":{"date-parts":[[2026,8,20]],"date-time":"2026-08-20T16:05:19Z","timestamp":1787241919000},"page":"7468","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Quantum Chemical Tailoring of Donor\u2013Acceptor Organic Nanomedicines for Nonlinear Optical Performance and Theragnostic Applications: Molecular Descriptors, In Silico, and Ab Initio Investigations"],"prefix":"10.3390","volume":"27","author":[{"ORCID":"https:\/\/orcid.org\/0009-0005-3172-1825","authenticated-orcid":false,"given":"Sehar","family":"Nadeem","sequence":"first","affiliation":[{"name":"Department of Chemistry, University of Okara, Okara 56300, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1900-8136","authenticated-orcid":false,"given":"Muhammad Usman","family":"Khan","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Okara, Okara 56300, Pakistan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5302-3797","authenticated-orcid":false,"given":"\u0141ukasz","family":"Szeleszczuk","sequence":"additional","affiliation":[{"name":"Department of Organic and Physical Chemistry, Medical University of Warsaw, 1 Banacha Str., 02-097 Warsaw, Poland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4648-9513","authenticated-orcid":false,"given":"Dariusz Maciej","family":"Pisklak","sequence":"additional","affiliation":[{"name":"Department of Organic and Physical Chemistry, Medical University of Warsaw, 1 Banacha Str., 02-097 Warsaw, Poland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9176-7108","authenticated-orcid":false,"given":"Marcin","family":"Gackowski","sequence":"additional","affiliation":[{"name":"Department of Toxicology and Bromatology, L. Rydygier Collegium Medicum in Bydgoszcz, Nicolaus Copernicus University in Torun, 2 Jurasza Str., 85-089 Bydgoszcz, Poland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9617-810X","authenticated-orcid":false,"given":"Salah","family":"Knani","sequence":"additional","affiliation":[{"name":"Center for Scientific Research and Entrepreneurship, Northern Border University, Arar 73213, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nadia","family":"Ayari","sequence":"additional","affiliation":[{"name":"Department of Physics, College of Science, Northern Border University, Arar 91431, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,8,20]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1900192","DOI":"10.1002\/adma.201900192","article-title":"Photothermal therapy promotes tumor infiltration and antitumor activity of CAR T cells","volume":"31","author":"Chen","year":"2019","journal-title":"Adv. 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