{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T01:58:10Z","timestamp":1760147890142,"version":"build-2065373602"},"reference-count":44,"publisher":"MDPI AG","issue":"6","license":[{"start":{"date-parts":[[2023,3,8]],"date-time":"2023-03-08T00:00:00Z","timestamp":1678233600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"King Faisal University, Saudi Arabia","award":["3012"],"award-info":[{"award-number":["3012"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Bioassay-guided isolation from Camellia sinensis (Theaceae) and Colchicum luteum (Liliaceae) utilizing an in vitro model of protease assay revealed colchicine (1) and caffeine (2) from chloroform fractions, respectively. Their structures were validated using spectral techniques. The purified compounds were further optimized with Gaussian software utilizing the B3LYP functional and 6-31G(d,p) basis set. The result files were utilized to determine several global reactivity characteristics to explain the diverse behavior of the compounds. Colchicine (1) showed a higher inhibition of protease activity (63.7 \u00b1 0.5 %age with IC50 = 0.83 \u00b1 0.07 mM), compared with caffeine (2) (39.2 \u00b1 1.3 %age). In order to determine the type of inhibition, compound 1 was further studied, and, based on Lineweaver\u2013Burk\/Dixon plots and their secondary replots, it was depicted that compound 1 was a non-competitive inhibitor of this enzyme, with a Ki value of 0.690 \u00b1 0.09 mM. To elucidate the theoretical features of protease inhibition, molecular docking studies were performed against serine protease (PDB #1S0Q), which demonstrated that compound 1 had a strong interaction with the different amino acid residues located on the active site of this understudied enzyme, with a high docking score of 16.2 kcal\/mol.<\/jats:p>","DOI":"10.3390\/molecules28062459","type":"journal-article","created":{"date-parts":[[2023,3,8]],"date-time":"2023-03-08T02:08:14Z","timestamp":1678241294000},"page":"2459","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Bioassay-Guided Alkaloids Isolation from Camellia sinensis and Colchicum luteum: In Silico and In Vitro Evaluations for Protease Inhibition"],"prefix":"10.3390","volume":"28","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1748-2160","authenticated-orcid":false,"given":"Mohammad","family":"Aatif","sequence":"first","affiliation":[{"name":"Department of Public Health, College of Applied Medical Sciences, King Faisal University, Al Ahsa 31982, Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Muhammad Asam","family":"Raza","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Hafiz Hayat Campus, University of Gujrat, Gujrat 50700, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5193-0759","authenticated-orcid":false,"given":"Mohamed","family":"El Oirdi","sequence":"additional","affiliation":[{"name":"Department of Basic Sciences, Preparatory Year Deanship, King Faisal University, Al Ahsa 31982, Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1519-9644","authenticated-orcid":false,"given":"Mohd","family":"Farhan","sequence":"additional","affiliation":[{"name":"Department of Basic Sciences, Preparatory Year Deanship, King Faisal University, Al Ahsa 31982, Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Muhammad Waseem","family":"Mumtaz","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Hafiz Hayat Campus, University of Gujrat, Gujrat 50700, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Muhammad","family":"Hamayun","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Hafiz Hayat Campus, University of Gujrat, Gujrat 50700, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6396-5059","authenticated-orcid":false,"given":"Adnan","family":"Ashraf","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Lahore, Lahore 53700, Pakistan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3328-3559","authenticated-orcid":false,"given":"Ghazala","family":"Muteeb","sequence":"additional","affiliation":[{"name":"Department of Nursing, College of Applied Medical Sciences, King Faisal University, Al Ahsa 31982, Saudi Arabia"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2023,3,8]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"581","DOI":"10.2174\/138920008785821657","article-title":"Medicinal plants and cancer chemoprevention","volume":"9","author":"Desai","year":"2008","journal-title":"Curr. 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