{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,17]],"date-time":"2026-10-17T08:32:02Z","timestamp":1792225922728,"version":"4.4.0"},"reference-count":72,"publisher":"MDPI AG","issue":"4","license":[{"start":{"date-parts":[[2025,4,17]],"date-time":"2025-04-17T00:00:00Z","timestamp":1744848000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Ministry of Science, Technological Development and Innovations of the Republic of Serbia","award":["451-03-66\/2024-01\/200007"],"award-info":[{"award-number":["451-03-66\/2024-01\/200007"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Pharmaceuticals"],"abstract":"<jats:p>Background\/Objectives:\u00a0Portulaca oleracea L. (purslane) is a widely distributed plant known for its medicinal and nutritional properties. This study aims to evaluate the fatty acid composition and bioactivities of crude lipophilic extracts (chloroform\/methanol 2:1) from purslane collected in Serbia and Greece, with a focus on its antimicrobial and anticancer potential. Methods: Chemical analysis was conducted to determine the fatty acid composition of the extracts. Antibacterial activity was assessed using standard microdilution assays, while antibiofilm assays evaluated the extracts\u2019 ability to inhibit biofilm formation. Cytotoxicity was tested on cancer cell lines (MCF7, HeLa, CaCo2, HepG2) and normal keratinocyte cells (HaCaT). Molecular docking and dynamics simulations were performed to explore the interactions of bioactive fatty acids with microbial and cancer-related proteins. Results: The analysis revealed significant levels of polyunsaturated fatty acids, with linoleic acid as the predominant fatty acid in both samples (31.42% and 34.51%). The Greek extract exhibited stronger antibacterial activity than the Serbian extract, particularly against Aspergillus versicolor, Pseudomonas aeruginosa, and Staphylococcus aureus. Antibiofilm assays showed up to 89.54% destruction at MIC levels, with notable reductions in exopolysaccharide and extracellular DNA production, especially for Greek samples. Cytotoxicity testing indicated moderate effects on cancer cell lines (IC50 = 178.17\u2013397.31 \u00b5g\/mL) while being non-toxic to keratinocytes. Molecular docking identified strong interactions between key fatty acids and microbial and cancer-related proteins. Conclusions: These results highlight purslane\u2019s potential as a source of bioactive compounds, particularly in antimicrobial and anticancer applications. The findings suggest that purslane extracts could be developed for therapeutic purposes targeting microbial infections and cancer.<\/jats:p>","DOI":"10.3390\/ph18040587","type":"journal-article","created":{"date-parts":[[2025,4,17]],"date-time":"2025-04-17T20:50:46Z","timestamp":1744923046000},"page":"587","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":12,"title":["Lipophilic Extracts of Portulaca oleracea L.: Analysis of Bioactive Fatty Acids Targeting Microbial and Cancer Pathways"],"prefix":"10.3390","volume":"18","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-4159-1471","authenticated-orcid":false,"given":"Dejan","family":"Stojkovi\u0107","sequence":"first","affiliation":[{"name":"Institute for Biological Research \u201cSini\u0161a Stankovi\u0107\u201d\u2014National Institute of the Republic of Serbia, University of Belgrade, Bulevar despota Stefana 142, 11108 Belgrade, Serbia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9684-2637","authenticated-orcid":false,"given":"Jelena","family":"\u017divkovi\u0107","sequence":"additional","affiliation":[{"name":"Institute for Medicinal Plants Research \u201cDr Josif Pancic\u201d, Tadeusa Koscuska 1, 11000 Belgrade, Serbia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Stefani","family":"Bolevich","sequence":"additional","affiliation":[{"name":"Department of Pathologic Physiology, First Moscow State Medical University I.M. Sechenov (Sechenov University), Trubetskaya Street, House 8, Building 2, 119991 Moscow, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6548-7823","authenticated-orcid":false,"given":"Gokhan","family":"Zengin","sequence":"additional","affiliation":[{"name":"Department of Biology, Science Faculty, Selcuk University, Campus-Konya, 42250 Konya, Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2635-6553","authenticated-orcid":false,"given":"Mehmet Veysi","family":"Cetiz","sequence":"additional","affiliation":[{"name":"Department of Medical Biochemistry, Faculty of Medicine, Harran University, 63290 Sanliurfa, Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sergey","family":"Bolevich","sequence":"additional","affiliation":[{"name":"Department of Pathologic Physiology, First Moscow State Medical University I.M. Sechenov (Sechenov University), Trubetskaya Street, House 8, Building 2, 119991 Moscow, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7381-756X","authenticated-orcid":false,"given":"Marina","family":"Sokovi\u0107","sequence":"additional","affiliation":[{"name":"Institute for Biological Research \u201cSini\u0161a Stankovi\u0107\u201d\u2014National Institute of the Republic of Serbia, University of Belgrade, Bulevar despota Stefana 142, 11108 Belgrade, Serbia"},{"name":"Department of Pathologic Physiology, First Moscow State Medical University I.M. Sechenov (Sechenov University), Trubetskaya Street, House 8, Building 2, 119991 Moscow, Russia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2025,4,17]]},"reference":[{"key":"ref_1","first-page":"33","article-title":"Portulaca oleracea Linn: A global panacea with ethnomedicinal and pharmacological potential","volume":"5","author":"Sultana","year":"2013","journal-title":"Int. J. Pharm. Pharm. Sci."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"158","DOI":"10.1016\/j.jep.2017.05.004","article-title":"A review of traditional uses, phytochemistry and pharmacology of Portulaca oleracea L","volume":"205","author":"Iranshahy","year":"2017","journal-title":"J. Ethnopharmacol."},{"key":"ref_3","unstructured":"Holm, L.G., Plucknett, D.L., Pancho, J.V., and Herberger, J.P. (1977). The World\u2019s Worst Weeds. Distribution and Biology, University Press."},{"key":"ref_4","first-page":"1732","article-title":"Effect of salinity on proximate mineral composition of purslane (\u2018Portulca oleracea\u2019 L.)","volume":"6","author":"Uddin","year":"2012","journal-title":"Aust. J. Crop Sci."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"97","DOI":"10.1016\/j.ympev.2011.12.017","article-title":"Molecular phylogenetics, historical biogeography, and chromosome number evolution of Portulaca (Portulacaceae)","volume":"63","author":"Ocampo","year":"2012","journal-title":"Mol. Phylogenetics Evol."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"100101","DOI":"10.1016\/j.prmcm.2022.100101","article-title":"The effects of aqueous leaf extract of Portulaca oleracea on haemato-biochemical and histopathological changes induced by sub-chronic aluminium toxicity in male wistar rats","volume":"4","author":"Samir","year":"2022","journal-title":"Pharmacol. Res.-Mod. Chin. Med."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"102166","DOI":"10.1016\/j.psj.2022.102166","article-title":"Impacts of Purslane (Portulaca oleracea) extract supplementation on growing Japanese quails\u2019 growth, carcass traits, blood indices, nutrients digestibility and gut microbiota","volume":"101","author":"Alabdali","year":"2022","journal-title":"Poult. Sci."},{"key":"ref_8","doi-asserted-by":"crossref","unstructured":"Zhou, Y.-X., Xin, H.-L., Rahman, K., Wang, S.-J., Peng, C., and Zhang, H. (2015). Portulaca oleracea L.: A review of phytochemistry and pharmacological effects. BioMed Res. Int., 2015.","DOI":"10.1155\/2015\/925631"},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/BF01091224","article-title":"Chemical composition of purslane (Portulaca oleracea)","volume":"45","author":"Mohamed","year":"1994","journal-title":"Plant Foods Hum. Nutr."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"216","DOI":"10.1080\/10496475.2013.782381","article-title":"Purslane (Portulaca oleracea L.) as phytogenic substance\u2014A review","volume":"19","author":"Naeem","year":"2013","journal-title":"J. Herbs Spices Med. Plants"},{"key":"ref_11","first-page":"e02395","article-title":"A comprehensive review on medicinal plant extracts as antibacterial agents: Factors, mechanism insights and future prospects","volume":"26","author":"Zouine","year":"2024","journal-title":"Sci. Afr."},{"key":"ref_12","doi-asserted-by":"crossref","unstructured":"Puca, V., Marulli, R.Z., Grande, R., Vitale, I., Niro, A., Molinaro, G., Prezioso, S., Muraro, R., and Di Giovanni, P. (2021). Microbial Species Isolated from Infected Wounds and Antimicrobial Resistance Analysis: Data Emerging from a Three-Years Retrospective Study. Antibiotics, 10.","DOI":"10.3390\/antibiotics10101162"},{"key":"ref_13","doi-asserted-by":"crossref","unstructured":"Yang, S., Qiao, J., Zhang, M., Kwok, L.-Y., Matija\u0161i\u0107, B.B., Zhang, H., and Zhang, W. (2024). Prevention and treatment of antibiotics-associated adverse effects through the use of probiotics: A review. J. Adv. Res., in press.","DOI":"10.1016\/j.jare.2024.06.006"},{"key":"ref_14","doi-asserted-by":"crossref","unstructured":"Zasheva, D., Mladenov, P., Zapryanova, S., Gospodinova, Z., Georgieva, M., Alexandar, I., Velinov, V., Djilianov, D., Moyankova, D., and Simova-Stoilova, L. (2024). Cytotoxic Effects of Plant Secondary Metabolites and Naturally Occurring Bioactive Peptides on Breast Cancer Model Systems: Molecular Mechanisms. Molecules, 29.","DOI":"10.3390\/molecules29225275"},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"374","DOI":"10.1080\/07315724.1992.10718240","article-title":"Common purslane: A source of omega-3 fatty acids and antioxidants","volume":"11","author":"Simopoulos","year":"1992","journal-title":"J. Am. Coll. Nutr."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"129","DOI":"10.1016\/j.microc.2009.02.006","article-title":"Phytochemical characterization and radical scavenging activity of Portulaca oleraceae L. leaves and stems","volume":"92","author":"Oliveira","year":"2009","journal-title":"Microchem. J."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"674","DOI":"10.3181\/0711-MR-311","article-title":"The importance of the omega-6\/omega-3 fatty acid ratio in cardiovascular disease and other chronic diseases","volume":"233","author":"Simopoulos","year":"2008","journal-title":"Exp. Biol. Med."},{"key":"ref_18","first-page":"44","article-title":"Bactericidal efficacy of omega-3 fatty acids and esters present in Moringa oleifera and Portulaca oleracea fixed oils against oral and gastro enteric bacteria","volume":"13","author":"Othman","year":"2017","journal-title":"Int. J. Pharmacol."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"5434525","DOI":"10.1155\/2021\/5434525","article-title":"Component Composition and Antimicrobial Activity of CO2 Extract of Portulaca oleracea, Growing in the Territory of Kazakhstan","volume":"2021","author":"Tleubayeva","year":"2021","journal-title":"Sci. World J."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"205","DOI":"10.1556\/ABot.44.2002.3-4.1","article-title":"Biological activity of a common weed-Portulaca oleracea L. II. Antifungal activity","volume":"44","author":"Banerjee","year":"2002","journal-title":"Acta Bot. Hung."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"5157","DOI":"10.1016\/j.febslet.2005.08.028","article-title":"Fatty acid synthesis is a target for antibacterial activity of unsaturated fatty acids","volume":"579","author":"Zheng","year":"2005","journal-title":"FEBS Lett."},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"951","DOI":"10.1007\/s11745-006-5048-z","article-title":"Fatty acids and monoacylglycerols inhibit growth of Staphylococcus aureus","volume":"41","author":"Kelsey","year":"2006","journal-title":"Lipids"},{"key":"ref_23","first-page":"38","article-title":"Synergists from Portulaca oleracea with macrolides against methicillin-resistant Staphylococcus aureus and related mechanism","volume":"23","author":"Fung","year":"2017","journal-title":"Hong Kong Med. J."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"205","DOI":"10.1128\/IAI.00822-15","article-title":"Skin-specific unsaturated fatty acids boost the Staphylococcus aureus innate immune response","volume":"84","author":"Nguyen","year":"2016","journal-title":"Infect. Immun."},{"key":"ref_25","doi-asserted-by":"crossref","unstructured":"Cho, J.-A., Roh, Y.J., Son, H.R., Choi, H., Lee, J.-W., Kim, S.J., and Lee, C.-H. (2022). Assessment of the biofilm-forming ability on solid surfaces of periprosthetic infection-associated pathogens. Sci. Rep., 12.","DOI":"10.1038\/s41598-022-22929-z"},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"10-1128","DOI":"10.1128\/JB.00098-19","article-title":"\u03c3(B) Inhibits Poly-N-Acetylglucosamine Exopolysaccharide Synthesis and Biofilm Formation in Staphylococcus aureus","volume":"201","author":"Valle","year":"2019","journal-title":"J. Bacteriol."},{"key":"ref_27","first-page":"2767","article-title":"Study on the antimicrobial effects of aqueous extracts from Portulaca oleracea L","volume":"7","author":"Ma","year":"2013","journal-title":"J. Pure Appl. Microbiol."},{"key":"ref_28","doi-asserted-by":"crossref","unstructured":"Yuyama, K.T., Rohde, M., Molinari, G., Stadler, M., and Abraham, W.-R. (2020). Unsaturated fatty acids control biofilm formation of Staphylococcus aureus and other gram-positive bacteria. Antibiotics, 9.","DOI":"10.3390\/antibiotics9110788"},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"754","DOI":"10.1016\/j.fuel.2019.05.064","article-title":"Linoleic acid, a plant fatty acid, controls membrane biofouling via inhibition of biofilm formation","volume":"253","author":"Kim","year":"2019","journal-title":"Fuel"},{"key":"ref_30","doi-asserted-by":"crossref","unstructured":"Samrot, A.V., Abubakar Mohamed, A., Faradjeva, E., Si Jie, L., Hooi Sze, C., Arif, A., Chuan Sean, T., Norbert Michael, E., Yeok Mun, C., and Xiao Qi, N. (2021). Mechanisms and impact of biofilms and targeting of biofilms using bioactive compounds\u2014A review. Medicina, 57.","DOI":"10.3390\/medicina57080839"},{"key":"ref_31","doi-asserted-by":"crossref","unstructured":"Mombeshora, M., Chi, G.F., and Mukanganyama, S. (2021). Antibiofilm Activity of Extract and a Compound Isolated from Triumfetta welwitschii against Pseudomonas aeruginosa. Biochem. Res. Int., 2021.","DOI":"10.1155\/2021\/9946183"},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"73","DOI":"10.1016\/j.copbio.2014.12.002","article-title":"Extracellular DNA as a target for biofilm control","volume":"33","author":"Okshevsky","year":"2015","journal-title":"Curr. Opin. Biotechnol."},{"key":"ref_33","doi-asserted-by":"crossref","unstructured":"Sugimoto, S., Sato, F., Miyakawa, R., Chiba, A., Onodera, S., Hori, S., and Mizunoe, Y. (2018). Broad impact of extracellular DNA on biofilm formation by clinically isolated Methicillin-resistant and-sensitive strains of Staphylococcus aureus. Sci. Rep., 8.","DOI":"10.1038\/s41598-018-20485-z"},{"key":"ref_34","doi-asserted-by":"crossref","unstructured":"Wei, M., Wang, P., Li, T., Wang, Q., Su, M., Gu, L., and Wang, S. (2023). Antimicrobial and antibiofilm effects of essential fatty acids against clinically isolated vancomycin-resistant Enterococcus faecium. Front. Cell. Infect. Microbiol., 13.","DOI":"10.3389\/fcimb.2023.1266674"},{"key":"ref_35","first-page":"423","article-title":"Membrane Disruption and Biofilm Inhibition by Fatty Acids in Pseudomonas aeruginosa","volume":"54","author":"Shah","year":"2019","journal-title":"J. Microbiol."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"1456","DOI":"10.1007\/s43440-024-00669-3","article-title":"Synergistic effect of antibiotics, \u03b1-linolenic acid and solvent type against Staphylococcus aureus biofilm formation","volume":"76","author":"Knap","year":"2024","journal-title":"Pharmacol. Rep."},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"3383","DOI":"10.7314\/APJCP.2015.16.8.3383","article-title":"Portulaca oleracea Seed Oil Exerts Cytotoxic Effects on Human Liver Cancer (HepG2) and Human Lung Cancer (A-549) Cell Lines","volume":"16","author":"Farshori","year":"2015","journal-title":"Asian Pac. J. Cancer Prev."},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1007\/s13596-011-0002-x","article-title":"Health effects of omega-3,6,9 fatty acids: Perilla frutescens is a good example of plant oils","volume":"11","author":"Asif","year":"2011","journal-title":"Orient. Pharm. Exp. Med."},{"key":"ref_39","doi-asserted-by":"crossref","unstructured":"Petropoulos, S.A., Fernandes, \u00c2., Dias, M.I., Vasilakoglou, I.B., Petrotos, K., Barros, L., and Ferreira, I.C.F.R. (2019). Nutritional Value, Chemical Composition and Cytotoxic Properties of Common Purslane (Portulaca oleracea L.) in Relation to Harvesting Stage and Plant Part. Antioxidants, 8.","DOI":"10.3390\/antiox8080293"},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"54","DOI":"10.1186\/1476-511X-8-54","article-title":"Cytotoxicity of unsaturated fatty acids in fresh human tumor explants: Concentration thresholds and implications for clinical efficacy","volume":"8","author":"Scheim","year":"2009","journal-title":"Lipids Health Dis."},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"860","DOI":"10.1016\/S0022-2275(20)37211-4","article-title":"Linoleic acid enhances the secretion of plasminogen activator inhibitor type 1 by HepG2 cells","volume":"38","author":"Banfi","year":"1997","journal-title":"J. Lipid Res."},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1111\/j.1574-695X.2000.tb01435.x","article-title":"Apoptosis of human keratinocytes after bacterial invasion","volume":"27","author":"Nuzzo","year":"2000","journal-title":"FEMS Immunol. Med. Microbiol."},{"key":"ref_43","doi-asserted-by":"crossref","unstructured":"Kenny, J.G., Ward, D., Josefsson, E., Jonsson, I.-M., Hinds, J., Rees, H.H., Lindsay, J.A., Tarkowski, A., and Horsburgh, M.J. (2009). The Staphylococcus aureus Response to Unsaturated Long Chain Free Fatty Acids: Survival Mechanisms and Virulence Implications. PLoS ONE, 4.","DOI":"10.1371\/journal.pone.0004344"},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"1337","DOI":"10.1007\/s12161-012-9548-6","article-title":"Use of UFLC-PDA for the analysis of organic acids in thirty-five species of food and medicinal plants","volume":"6","author":"Pereira","year":"2013","journal-title":"Food Anal. Methods"},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"7532","DOI":"10.3390\/molecules15117532","article-title":"Antibacterial effects of the essential oils of commonly consumed medicinal herbs using an in vitro model","volume":"15","author":"Marin","year":"2010","journal-title":"Molecules"},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"211","DOI":"10.1007\/s10658-006-9053-0","article-title":"Antimicrobial activity of essential oils and their components against the three major pathogens of the cultivated button mushroom, Agaricus bisporus","volume":"116","year":"2006","journal-title":"Eur. J. Plant Pathol."},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"5417","DOI":"10.1039\/C8FO01466C","article-title":"Characterization of phenolic compounds in tincture of edible Nepeta nuda: Development of antimicrobial mouthwash","volume":"9","author":"Dias","year":"2018","journal-title":"Food Funct."},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"521","DOI":"10.1016\/j.sajb.2021.11.050","article-title":"Rosmarinic acid\u2013modes of antimicrobial and antibiofilm activities of a common plant polyphenol","volume":"146","author":"Ivanov","year":"2022","journal-title":"S. Afr. J. Bot."},{"key":"ref_49","doi-asserted-by":"crossref","unstructured":"Carevi\u0107, T., Kolarevi\u0107, S., Kolarevi\u0107, M.K., Nestorovi\u0107, N., Novovi\u0107, K., Nikoli\u0107, B., and Ivanov, M. (2024). Citrus flavonoids diosmin, myricetin and neohesperidin as inhibitors of Pseudomonas aeruginosa: Evidence from antibiofilm, gene expression and in vivo analysis. Biomed. Pharmacother., 181.","DOI":"10.1016\/j.biopha.2024.117642"},{"key":"ref_50","doi-asserted-by":"crossref","unstructured":"Stojkovi\u0107, D., Ga\u0161i\u0107, U., Drakuli\u0107, D., Zengin, G., Stevanovi\u0107, M., Raj\u010devi\u0107, N., and Sokovi\u0107, M. (2021). Chemical profiling, antimicrobial, anti-enzymatic, and cytotoxic properties of Phlomis fruticosa L. J. Pharm. Biomed. Anal., 195.","DOI":"10.1016\/j.jpba.2020.113884"},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"436","DOI":"10.1016\/j.jiph.2014.01.009","article-title":"Inhibition of Pseudomonas aeruginosa PAO1 adhesion to and invasion of A549 lung epithelial cells by natural extracts","volume":"7","author":"Ahmed","year":"2014","journal-title":"J. Infect. Public Health"},{"key":"ref_52","doi-asserted-by":"crossref","first-page":"101252","DOI":"10.1016\/j.imu.2023.101252","article-title":"Molecular docking and dynamic simulation studies of terpenoid compounds against phosphatidylinositol-specific phospholipase C from Listeria monocytogenes","volume":"39","author":"Deepasree","year":"2023","journal-title":"Inform. Med. Unlocked"},{"key":"ref_53","doi-asserted-by":"crossref","unstructured":"Venugopal, S. (2024). Molecular docking and molecular dynamic simulation studies to identify potential terpenes against Internalin A protein of Listeria monocytogenes. Front. Bioinform., 4.","DOI":"10.3389\/fbinf.2024.1463750"},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"46","DOI":"10.1093\/bioinformatics\/btp599","article-title":"Roll: A new algorithm for the detection of protein pockets and cavities with a rolling probe sphere","volume":"26","author":"Yu","year":"2010","journal-title":"Bioinformatics"},{"key":"ref_55","doi-asserted-by":"crossref","first-page":"932","DOI":"10.1002\/bio.3274","article-title":"Molecular recognition and binding of beta-lactamase II from Bacillus cereus with penicillin V and sulbactam by spectroscopic analysis in combination with docking simulation","volume":"32","author":"Zhang","year":"2017","journal-title":"Luminescence"},{"key":"ref_56","doi-asserted-by":"crossref","first-page":"434","DOI":"10.1007\/s12010-021-03683-w","article-title":"Quorum sensing inhibitory potential and molecular docking studies of Phyllanthus emblica phytochemicals against Pseudomonas aeruginosa","volume":"194","author":"Baburam","year":"2022","journal-title":"Appl. Biochem. Biotechnol."},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"141","DOI":"10.1007\/s12013-016-0735-8","article-title":"Molecular docking and molecular dynamics studies to identify potential OXA-10 extended spectrum \u03b2-lactamase non-hydrolysing inhibitors for Pseudomonas aeruginosa","volume":"74","author":"Malathi","year":"2016","journal-title":"Cell Biochem. Biophys."},{"key":"ref_58","doi-asserted-by":"crossref","unstructured":"Zuo, K., Liang, L., Du, W., Sun, X., Liu, W., Gou, X., Wan, H., and Hu, J. (2017). 3D-QSAR, molecular docking and molecular dynamics simulation of Pseudomonas aeruginosa LpxC inhibitors. Int. J. Mol. Sci., 18.","DOI":"10.3390\/ijms18050761"},{"key":"ref_59","doi-asserted-by":"crossref","unstructured":"Hetmann, M., Langner, C., Durmaz, V., Cespugli, M., K\u00f6chl, K., Krassnigg, A., Blaschitz, K., Groiss, S., Loibner, M., and Ruau, D. (2023). Identification and validation of fusidic acid and flufenamic acid as inhibitors of SARS-CoV-2 replication using DrugSolver CavitomiX. Sci. Rep., 13.","DOI":"10.1038\/s41598-023-39071-z"},{"key":"ref_60","doi-asserted-by":"crossref","first-page":"e10391","DOI":"10.1016\/j.heliyon.2022.e10391","article-title":"Antimicrobial activity and molecular docking screening of bioactive components of Antirrhinum majus (snapdragon) aerial parts","volume":"8","author":"Saqallah","year":"2022","journal-title":"Heliyon"},{"key":"ref_61","doi-asserted-by":"crossref","first-page":"1679","DOI":"10.7150\/ijms.86665","article-title":"Strontium Ranelate Ameliorates Intervertebral Disc Degeneration via Regulating TGF-\u03b21\/NF-\u03baB Axis","volume":"20","author":"Sun","year":"2023","journal-title":"Int. J. Med. Sci."},{"key":"ref_62","doi-asserted-by":"crossref","unstructured":"Cetiz, M.V., Isah, M., Ak, G., Bakar, K., Himidi, A.A., Mohamed, A., Glamo\u010dlija, J., Nikoli\u0107, F., Ga\u0161ic, U., and Cespedes-Acuna, C.L. (2024). Exploring of Chemical Profile and Biological Activities of Three Ocimum Species from Comoros Islands: A Combination of In Vitro and In Silico Insights. Cell Biochem. Funct., 42.","DOI":"10.1002\/cbf.70000"},{"key":"ref_63","doi-asserted-by":"crossref","first-page":"9295","DOI":"10.1002\/fsn3.4505","article-title":"Small Steps to the Big Picture for Health-Promoting Applications Through the Use of Chickweed (Stellaria media): In Vitro, In Silico, and Pharmacological Network Approaches","volume":"12","author":"Cusumano","year":"2024","journal-title":"Food Sci. Nutr."},{"key":"ref_64","doi-asserted-by":"crossref","unstructured":"Duran, T., Peron, G., Zancato, M., Zengin, G., Cetiz, M.V., Bouyahya, A., Ahmed, S., Yildiztugay, E., Dall\u2019Acqua, S., and Kljaki\u0107, A.C. (2024). Harnessing the chemical composition and anti-oxidant, anti-enzymatic, and anti-cancer activities of two Corydalis species (C. erdelii and C. solida) by using in vitro and in silico analysis. Food Biosci., 61.","DOI":"10.1016\/j.fbio.2024.104762"},{"key":"ref_65","doi-asserted-by":"crossref","first-page":"329","DOI":"10.1002\/fft2.473","article-title":"From small-scale studies to an encompassing view: Inhibiting inflammation and clinically relevant enzymes with various extracts of Primula vulgaris using in vitro and in silico techniques","volume":"6","author":"Nilofar","year":"2025","journal-title":"Food Front."},{"key":"ref_66","doi-asserted-by":"crossref","unstructured":"Yagi, S., Zengin, G., Eldahshan, O.A., Singab, A.N.B., Selvi, S., Cetiz, M.V., Rodrigues, M.J., Custodio, L., Dall\u2019Acqua, S., and Elhawary, E.A. (2024). Functional constituents of Colchicum lingulatum Boiss. & Spruner subsp. Rigescens K. Perss. Extracts and their biological activities with different perspectives. Food Biosci., 60.","DOI":"10.1016\/j.fbio.2024.104496"},{"key":"ref_67","doi-asserted-by":"crossref","first-page":"455","DOI":"10.1002\/jcc.21334","article-title":"AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading","volume":"31","author":"Trott","year":"2010","journal-title":"J. Comput. Chem."},{"key":"ref_68","doi-asserted-by":"crossref","first-page":"3314","DOI":"10.1021\/ct300418h","article-title":"MMPBSA. py: An efficient program for end-state free energy calculations","volume":"8","author":"Miller","year":"2012","journal-title":"J. Chem. Theory Comput."},{"key":"ref_69","doi-asserted-by":"crossref","first-page":"6281","DOI":"10.1021\/acs.jctc.1c00645","article-title":"gmx_MMPBSA: A new tool to perform end-state free energy calculations with GROMACS","volume":"17","author":"Valiente","year":"2021","journal-title":"J. Chem. Theory Comput."},{"key":"ref_70","doi-asserted-by":"crossref","first-page":"1859","DOI":"10.1002\/jcc.20945","article-title":"CHARMM-GUI: A web-based graphical user interface for CHARMM","volume":"29","author":"Jo","year":"2008","journal-title":"J. Comput. Chem."},{"key":"ref_71","doi-asserted-by":"crossref","first-page":"3696","DOI":"10.1021\/acs.jctc.5b00255","article-title":"ff14SB: Improving the accuracy of protein side chain and backbone parameters from ff99SB","volume":"11","author":"Maier","year":"2015","journal-title":"J. Chem. Theory Comput."},{"key":"ref_72","doi-asserted-by":"crossref","unstructured":"Karthick, K., Abishek, K., and Angel Jemima, E. (2024). In Silico Study, Protein Kinase Inhibition and Molecular Docking Study of Benzimidazole Derivatives. Bioinform. Biol. Insights, 18.","DOI":"10.1177\/11779322241247635"}],"container-title":["Pharmaceuticals"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1424-8247\/18\/4\/587\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,9]],"date-time":"2025-10-09T17:16:34Z","timestamp":1760030194000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1424-8247\/18\/4\/587"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,4,17]]},"references-count":72,"journal-issue":{"issue":"4","published-online":{"date-parts":[[2025,4]]}},"alternative-id":["ph18040587"],"URL":"https:\/\/doi.org\/10.3390\/ph18040587","relation":{},"ISSN":["1424-8247"],"issn-type":[{"value":"1424-8247","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,4,17]]}}}