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Density functional theory (DFT) calculations optimized the CALA structure, revealing band gap energies of 2.036\u00a0eV (without GD3) and 1.917\u00a0eV (with GD3), suggesting favorable electronic reactivity. Molecular electrostatic potential mapping highlighted regions of charge depolarization, while Mulliken and Natural Population Analyses provided insights into atomic charge distribution. The electronic topology was further characterized using the electron localization function (ELF) and localized orbital locator (LOL), whereas reduced density gradient (RDG) and non\u2010covalent interaction (NCI) analyses clarified intermolecular interactions. Pharmacokinetic predictions indicated drug\u2010like properties, and molecular docking revealed strong affinity of CALA toward AKT1 with a binding energy of \u221211.4\u00a0kcal\/mol. Molecular dynamics simulations supported the stability of the CALA+AKT1 complex, showing consistent root mean square deviation (RMSD) values (2.5\u20133.0 \u00c5) and root mean square fluctuation (RMSF) below 3.0 \u00c5. Collectively, CALA demonstrates favorable reactivity, structural stability, pharmacological potential, and strong AKT1 interaction. These findings propose CALA as a promising combinatorial candidate for targeting AKT1 to inhibit breast cancer progression, although further in vitro and in vivo validation is necessary to establish its therapeutic applicability.<\/jats:p>","DOI":"10.1002\/cbdv.202502179","type":"journal-article","created":{"date-parts":[[2026,4,15]],"date-time":"2026-04-15T09:15:30Z","timestamp":1776244530000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Structural and Binding Insights Into Carvacrol\u2010Lawsone Combination as an AKT1\u2010Targeted Strategy for Breast Cancer Therapy"],"prefix":"10.1002","volume":"23","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1226-4869","authenticated-orcid":false,"given":"Kaliraj","family":"Chandran","sequence":"first","affiliation":[{"name":"Department of Biotechnology Kalasalingam Academy of Research and Education  Krishnankoil Tamil Nadu India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9818-5071","authenticated-orcid":false,"given":"Azar","family":"Zochedh","sequence":"additional","affiliation":[{"name":"Department of Computational Biology Saveetha School of Engineering Saveetha Institute of Medical and Technical Sciences (SIMATS) Saveetha University  Chennai Tamil Nadu India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0003-2959-3022","authenticated-orcid":false,"given":"Yoga Soundarya","family":"Mohan","sequence":"additional","affiliation":[{"name":"Department of Genetics School of Biological Sciences Madurai Kamaraj University  Madurai Tamil Nadu India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4552-7354","authenticated-orcid":false,"given":"Asath Bahadur","family":"Sultan","sequence":"additional","affiliation":[{"name":"Condensed Matter Physics Laboratory Department of Physics Kalasalingam Academy of Research and Education  Krishnankoil Tamil Nadu India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0956-9063","authenticated-orcid":false,"given":"Thandavarayan","family":"Kathiresan","sequence":"additional","affiliation":[{"name":"Department of Biotechnology Kalasalingam Academy of Research and Education  Krishnankoil Tamil Nadu India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,4,15]]},"reference":[{"key":"e_1_2_12_2_1","unstructured":"International Agency for Research on Cancer. \u201cBreast Cancer Cases and Deaths are Projected to Rise Globally \u201d Press Release No. 361 (WHO 2025) https:\/\/www.iarc.who.int\/wp\u2010content\/uploads\/2025\/02\/pr361_E.pdf."},{"key":"e_1_2_12_3_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41591\u2010025\u201003502\u20103"},{"key":"e_1_2_12_4_1","doi-asserted-by":"publisher","DOI":"10.3322\/caac.21834"},{"key":"e_1_2_12_5_1","doi-asserted-by":"publisher","DOI":"10.1111\/phn.13504"},{"key":"e_1_2_12_6_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.phymed.2009.12.008"},{"key":"e_1_2_12_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2022.133651"},{"key":"e_1_2_12_8_1","doi-asserted-by":"publisher","DOI":"10.1002\/qua.27299"},{"key":"e_1_2_12_9_1","doi-asserted-by":"publisher","DOI":"10.1007\/s42250\u2010022\u201000508\u2010z"},{"key":"e_1_2_12_10_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2023.135113"},{"key":"e_1_2_12_11_1","doi-asserted-by":"publisher","DOI":"10.1080\/10406638.2023.2212105"},{"key":"e_1_2_12_12_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2024.140155"},{"key":"e_1_2_12_13_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10549\u2010009\u20100612\u2010x"},{"key":"e_1_2_12_14_1","doi-asserted-by":"publisher","DOI":"10.1038\/srep26064"},{"key":"e_1_2_12_15_1","doi-asserted-by":"publisher","DOI":"10.3897\/pharmacia.71.e122171"},{"key":"e_1_2_12_16_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.tifs.2021.08.023"},{"key":"e_1_2_12_17_1","doi-asserted-by":"publisher","DOI":"10.1021\/jf073272v"},{"key":"e_1_2_12_18_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bioorg.2021.105069"},{"key":"e_1_2_12_19_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.medmal.2012.05.002"},{"key":"e_1_2_12_20_1","doi-asserted-by":"publisher","DOI":"10.22034\/nmbj.2023.380207.1009"},{"key":"e_1_2_12_21_1","doi-asserted-by":"publisher","DOI":"10.1111\/jfbc.14010"},{"key":"e_1_2_12_22_1","doi-asserted-by":"publisher","DOI":"10.2174\/1871520621999201230201258"},{"key":"e_1_2_12_23_1","doi-asserted-by":"publisher","DOI":"10.2147\/DDDT.S463545"},{"key":"e_1_2_12_24_1","doi-asserted-by":"crossref","unstructured":"F.Sun Y.Tong C.Zhang et\u00a0al. 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