{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,23]],"date-time":"2026-08-23T03:07:21Z","timestamp":1787454441845,"version":"build-2736575974"},"reference-count":28,"publisher":"Wiley","issue":"1","license":[{"start":{"date-parts":[[2025,1,25]],"date-time":"2025-01-25T00:00:00Z","timestamp":1737763200000},"content-version":"vor","delay-in-days":24,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chem Biol Drug Des"],"published-print":{"date-parts":[[2025,1]]},"abstract":"<jats:title>ABSTRACT<\/jats:title><jats:p>A set of coumarin\u20103\u2010carboxamide analogues were designed, synthesized, and evaluated for their ability to impede pancreatic lipase (PL) activity. Out of all the analogues, <jats:bold>5dh<\/jats:bold> and <jats:bold>5de<\/jats:bold> demonstrated promising inhibitory activity against PL, as indicated by their respective IC<jats:sub>50<\/jats:sub> values of 9.20 and 11.4\u2009\u03bcM, as compared to Orlistat (IC<jats:sub>50<\/jats:sub>\u2009=\u20090.97\u2009\u03bcM). It was found that analogue <jats:bold>5dh<\/jats:bold> inhibited PL in a competitive manner with an inhibition constant (<jats:italic>K<\/jats:italic><jats:sub>i<\/jats:sub>) of 4.504\u2009\u03bcM. Additionally, the docking analysis validated the interactions between the analogue <jats:bold>5dh<\/jats:bold> (MolDock score of \u2212140.251\u2009kcal\/mol) and key amino acids in the active site, including Leu 153, Gly 76, Arg 256, His 151, Phe 77, and His 263. The inhibitory activity of these analogues was significantly correlated with their MolDock scores (Pearson's <jats:italic>r<\/jats:italic>\u2009=\u20090.6586). Finally, molecular dynamics simulation was also performed for 100\u2009ns in order to elucidate the stability, confirmation and intermolecular interactions of the active analogue <jats:bold>5dh<\/jats:bold>. The results of this investigation suggested that the complex maintained its stability despite the dynamic conditions exhibiting interactions with important amino acids. In summary, the outcomes indicated that the synthesized analogues exhibited the potential to inhibit PL activity.<\/jats:p>","DOI":"10.1111\/cbdd.70046","type":"journal-article","created":{"date-parts":[[2025,1,25]],"date-time":"2025-01-25T18:14:19Z","timestamp":1737828859000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":8,"title":["Coumarin Analogues as Promising Anti\u2010Obesity Agents: In Silico Design, Synthesis, and In\u00a0Vitro Pancreatic Lipase Inhibitory Activity"],"prefix":"10.1111","volume":"105","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-5782-7397","authenticated-orcid":false,"given":"Nisha","family":"Yadav","sequence":"first","affiliation":[{"name":"Laboratory of Natural Product Chemistry, Department of Pharmacy Birla Institute of Technology and Science, Pilani (BITS Pilani)  Pilani Rajasthan India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8143-5721","authenticated-orcid":false,"given":"Atish T.","family":"Paul","sequence":"additional","affiliation":[{"name":"Laboratory of Natural Product Chemistry, Department of Pharmacy Birla Institute of Technology and Science, Pilani (BITS Pilani)  Pilani Rajasthan India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2025,1,25]]},"reference":[{"issue":"2","key":"e_1_2_9_2_1","first-page":"116","article-title":"Lignan Derivatives From Fraxinus Rhynchophylla and Inhibitory Activity on Pancreatic Lipase","volume":"18","author":"Ahn J. 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