{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,22]],"date-time":"2026-06-22T11:54:36Z","timestamp":1782129276598,"version":"3.54.5"},"reference-count":87,"publisher":"Bentham Science Publishers Ltd.","issue":"5","content-domain":{"domain":["eurekaselect.com"],"crossmark-restriction":true},"short-container-title":["CDT"],"published-print":{"date-parts":[[2026,5]]},"abstract":"<jats:sec>\n                    <jats:title>Introduction:<\/jats:title>\n                    <jats:p>The current study aims to determine the structure of the protein Kallikrein\n11 and to screen for small natural product ligands to identify inhibitors of Kallikrein 11. Kallikreinrelated\npeptidase 11 (KLK 11) belongs to the Kallikrein family of Serine proteases. Kallikrein 11 is a\nmultifunctional protease. In addition to causing cancer, this plays a critical role in a variety of physiological\nfunctions, including blood pressure regulation, sperm liquefaction, and skin desquamation.\nThis study aims to identify the protein\u2019s 3D structure, perform virtual screening with a natural product\ndatabase, and find ADME characteristics for the most desirable ligand retrieved. Additionally, it\naims to evaluate the effectiveness of binding affinity-based scoring systems in differentiating active\nKLK11 inhibitors from decoy compounds through the use of Receiver Operating Characteristic\n(ROC) analysis.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Methods:<\/jats:title>\n                    <jats:p>Using homology modelling protocols, the theoretical model of Kallikrein 11 will be predicted,\nand the resulting structure will be validated by several server tools. To identify new scaffold\ncompounds that are effective against Kallikrein 11, the active site is examined, and the ligand database\nis used for virtual screening. The ROC-Area Under the Curve (AUC) is used to assess the effectiveness\nof inhibitors.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Results:<\/jats:title>\n                    <jats:p>The HIS94, ASP142, and SER235 residues in the KLK 11 protein are essential as the active\nsite triad, and residues from GLY24 to ASN281 were chosen as a pocket for ligand molecule binding,\naccording to the results of the virtual screening. With an AUC of 0.837, the results show a strong\npredictive ability, indicating that binding affinity is a trustworthy parameter for early virtual\nscreening pipelines that target KLK11. Given its superior ADME qualities, the scaffolds containing\nthe polyphenols and flavone pharmacophores were recognized as a potential lead drug against the\nKLK 11 protein.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Discussion:<\/jats:title>\n                    <jats:p>The findings confirm the reliability of the homology-modelled KLK11 structure and\ndemonstrate that its catalytic triad and binding pocket can effectively distinguish active scaffolds\nthrough virtual screening. The strong ROC\u2013AUC value indicates that binding-affinity\u2013based selection\nis robust for early inhibitor discovery. Notably, the natural-product scaffolds displayed higher\nbinding affinities than approved drugs, highlighting their potential as superior KLK11 inhibitor candidates.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Conclusion:<\/jats:title>\n                    <jats:p>The research results demonstrated that the chosen ligand molecules with ADME parameter\nvalues are more acceptable medications, highlighting the ligand molecules' drug-like activity\nthrough the inhibition of KLK 11 protein. The identification of novel therapeutic scaffolds for cancer\nis aided by structural data, active site details, specific ligand molecules, and ROC-AUC of inhibitors.<\/jats:p>\n                  <\/jats:sec>","DOI":"10.2174\/0113894501393919251028111242","type":"journal-article","created":{"date-parts":[[2026,1,9]],"date-time":"2026-01-09T05:23:22Z","timestamp":1767936202000},"page":"326-344","update-policy":"https:\/\/doi.org\/10.2174\/bsp_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["An In Silico Design, Simulation, Virtual Screening, and Evaluation of Natural Products as Inhibitors of Breast Cancer-Causing Kallikrein11 Protein and Comparison of Binding Affinities with Approved Drugs"],"prefix":"10.2174","volume":"27","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4106-2075","authenticated-orcid":true,"given":"Vani","family":"Kondaparthi","sequence":"first","affiliation":[{"name":"Department of Chemistry, Osmania University, Hyderabad, Telangana, 500007, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1597-4217","authenticated-orcid":true,"given":"Vasavi","family":"Malkhed","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Osmania University, Hyderabad, Telangana, 500007, India"},{"name":"Department of Chemistry, University College of Science, Saifabad, Osmania University, Hyderabad, Telangana, 500004, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0724-9314","authenticated-orcid":true,"given":"Thirupathi","family":"Damera","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Osmania University, Hyderabad, Telangana, 500007, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2760-9716","authenticated-orcid":true,"given":"Madhavi Latha","family":"Bingi","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Osmania University, Hyderabad, Telangana, 500007, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0003-4291-859X","authenticated-orcid":true,"given":"Priyadarshini","family":"Gangidi","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Osmania University, Hyderabad, Telangana, 500007, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9355-3517","authenticated-orcid":true,"given":"Kiran Kumar","family":"Mustyala","sequence":"additional","affiliation":[{"name":"Department ofChemistry, Nizam College, Osmania University, Hyderabad, Telangana, 500001, India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"965","reference":[{"key":"ref=1","doi-asserted-by":"publisher","first-page":"166","DOI":"10.3389\/fncel.2020.00166","volume":"14","author":"Mella C.","year":"2020","unstructured":"Mella C.; Figueroa C.D.; Otth C.; Ehrenfeld P.; Involvement of kallikrein-Related peptidases in nervous system disorders. 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