{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,9]],"date-time":"2026-10-09T17:05:37Z","timestamp":1791565537649,"version":"4.3.4"},"reference-count":35,"publisher":"Oxford University Press (OUP)","issue":"5","license":[{"start":{"date-parts":[[2024,9,2]],"date-time":"2024-09-02T00:00:00Z","timestamp":1725235200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/academic.oup.com\/pages\/standard-publication-reuse-rights"}],"funder":[{"name":"HEC Pakistan through NRPU 2021","award":["16935"],"award-info":[{"award-number":["16935"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2024,9,2]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:p>The search for novel therapeutic agents to treat breast cancer has compelled the development of fusion proteins that synergize the functional benefits of different bioactive peptides. Leptulipin, derived from scorpion venom, exhibits antitumor properties. On the other hand, p28, a peptide from the bacterial protein azurin, enhances cell penetration. The current study investigated the design and computational evaluation of a Leptulipin-p28 fusion protein for breast cancer treatment. The amino acid sequences of Leptulipin and p28 were joined via a rigid linker to maintain structural and functional integrity. Secondary and tertiary structure predictions were performed using online servers of GOR-IV and I-TASSER. Physicochemical properties and solubility were analyzed using ProtParam and Protein-Sol. Validation and quality assessment of the fusion protein were confirmed through Rampage and ERRAT2. Finally, the fusion protein was docked with 2 receptors (VEGFR and Cadherin) and docked complexes were simulated on GROMACS. The Leptulipin-p28 fusion protein exhibited a stable structure exhibiting a high quality score of 92 on ERRAT and Ramachandran plot analysis highlighting 76.3% of residues in the favorable region. Docking studies with VEGFR and Cadherin receptors followed by 100\u00a0ns simulations on GROMACS showed stable complex formation. Molecular dynamics simulations confirmed the stability and robust interaction of the fusion protein-receptor complexes over time. The computational analysis indicates that the Leptulipin-p28 fusion protein holds promise as a multitarget therapeutic agent in breast cancer. The current findings warrant further investigation through in vitro and in vivo studies to validate the current outcomes.<\/jats:p>","DOI":"10.1093\/toxres\/tfae174","type":"journal-article","created":{"date-parts":[[2024,10,14]],"date-time":"2024-10-14T01:13:02Z","timestamp":1728868382000},"source":"Crossref","is-referenced-by-count":6,"title":["Design and computational analysis of a novel Leptulipin-p28 fusion protein as a multitarget anticancer therapy in breast cancer"],"prefix":"10.1093","volume":"13","author":[{"given":"Sania","family":"Khalid","sequence":"first","affiliation":[{"name":"Centre for Applied Molecular Biology (CAMB) , 87-West canal, Bank Road, , Lahore 53700 ,","place":["Pakistan"]},{"name":"University of the Punjab , 87-West canal, Bank Road, , Lahore 53700 ,","place":["Pakistan"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hafiz Muhammad","family":"Rehman","sequence":"additional","affiliation":[{"name":"Centre for Applied Molecular Biology (CAMB) , 87-West canal, Bank Road, , Lahore 53700 ,","place":["Pakistan"]},{"name":"University of the Punjab , 87-West canal, Bank Road, , Lahore 53700 ,","place":["Pakistan"]},{"name":"University Institute of Medical Lab Technology , Faculty of Allied Health Sciences, , 54590","place":["Pakistan"]},{"name":"The University of Lahore , Faculty of Allied Health Sciences, , 54590","place":["Pakistan"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yasamin","family":"Al-Qassab","sequence":"additional","affiliation":[{"name":"Clinical Communicable Diseases Research Unit\/College of Medicine\/University of Baghdad , Baghdad ,","place":["Iraq"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Irfan","family":"Ahmad","sequence":"additional","affiliation":[{"name":"Department of Clinical Laboratory Sciences , College of Applied Medical Science, , Abha ,","place":["Saudi Arabia"]},{"name":"King Khalid University , College of Applied Medical Science, , Abha ,","place":["Saudi Arabia"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tehreem","family":"Fatima","sequence":"additional","affiliation":[{"name":"Centre for Applied Molecular Biology (CAMB) , 87-West canal, Bank Road, , Lahore 53700 ,","place":["Pakistan"]},{"name":"University of the Punjab , 87-West canal, Bank Road, , Lahore 53700 ,","place":["Pakistan"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mian Muhammad","family":"Mubasher","sequence":"additional","affiliation":[{"name":"Department of Information Technology, University of the Punjab , Lahore ,","place":["Pakistan"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Maria","family":"Kalsoom","sequence":"additional","affiliation":[{"name":"Centre for Applied Molecular Biology (CAMB) , 87-West canal, Bank Road, , Lahore 53700 ,","place":["Pakistan"]},{"name":"University of the Punjab , 87-West canal, Bank Road, , Lahore 53700 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