FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4313488961> ?p ?o ?g. }

• W4313488961 endingPage "277" @default.
• W4313488961 startingPage "258" @default.
• W4313488961 abstract "Obesity has now become a global issue due to the increase in the population of obese people. It also substantially impacts the individual's social, financial, and psychological well-being, which may contribute to depression. Being overweight induces many metabolic and chronic disorders, urging many researchers to focus on developing the drug for obesity treatment. Pancreatic lipase inhibitors and natural product/compound-derived pancreatic lipase inhibitors have recently received much attention because of their structural variety and low toxicity.This study aimed to build pharmacophores and QSAR for analyzing the necessary structure of pancreatic lipase inhibitors and designing new molecules with the best activity.Ligand-based pharmacophore modeling and Atom-Based 3D-QSAR were carried out using the PHASE module of Schrodinger to determine the critical structural properties necessary for pancreatic lipase (PL) inhibitory activity. A total of 157 phytoconstituents and a standard drug, orlistat, were selected for the present study. Considering the important features for pancreatic lipase inhibition, 15 new molecules were designed and subjected to molecular docking studies and molecular dynamics simulations. The activity of designed molecules was predicted using the Atom- Based QSAR tool of the PHASE module.The top docked score molecule is structure-7 with a docking score of -6.094 Kcal/mol, whereas the docking score of orlistat and tristin is -3.80Kcal/mol and -5.63Kcal/mol, respectively.The designed molecules have a high docking score and good stability, are in the desirable ADME range and are derived from natural products, so they might be used as lead molecules for anti-obesity drug development." @default.
• W4313488961 created "2023-01-06" @default.
• W4313488961 creator A5010247793 @default.
• W4313488961 creator A5028541778 @default.
• W4313488961 creator A5046294176 @default.
• W4313488961 date "2023-07-01" @default.
• W4313488961 modified "2023-10-14" @default.
• W4313488961 title "Structure-guided Design and Optimization of small Molecules as Pancreatic Lipase Inhibitors using Pharmacophore, 3D-QSAR, Molecular Docking, and Molecular Dynamics Simulation Studies" @default.
• W4313488961 cites W1675641601 @default.
• W4313488961 cites W1843712279 @default.
• W4313488961 cites W1856857553 @default.
• W4313488961 cites W1974774088 @default.
• W4313488961 cites W1999547512 @default.
• W4313488961 cites W2011895741 @default.
• W4313488961 cites W2041100273 @default.
• W4313488961 cites W2044928170 @default.
• W4313488961 cites W2057990334 @default.
• W4313488961 cites W2116553305 @default.
• W4313488961 cites W2160314913 @default.
• W4313488961 cites W2206818101 @default.
• W4313488961 cites W2210057979 @default.
• W4313488961 cites W2271736303 @default.
• W4313488961 cites W2336154503 @default.
• W4313488961 cites W2376944030 @default.
• W4313488961 cites W2416812789 @default.
• W4313488961 cites W2483003185 @default.
• W4313488961 cites W2510735504 @default.
• W4313488961 cites W2564093004 @default.
• W4313488961 cites W2583189240 @default.
• W4313488961 cites W2594721637 @default.
• W4313488961 cites W2596950726 @default.
• W4313488961 cites W2614801814 @default.
• W4313488961 cites W2735919892 @default.
• W4313488961 cites W2757859388 @default.
• W4313488961 cites W2766643654 @default.
• W4313488961 cites W2772061302 @default.
• W4313488961 cites W2884522386 @default.
• W4313488961 cites W2889929930 @default.
• W4313488961 cites W2899317695 @default.
• W4313488961 cites W2901467308 @default.
• W4313488961 cites W2920835902 @default.
• W4313488961 cites W2929299404 @default.
• W4313488961 cites W2932408949 @default.
• W4313488961 cites W2971612666 @default.
• W4313488961 cites W3005056868 @default.
• W4313488961 cites W3029948906 @default.
• W4313488961 cites W3040913740 @default.
• W4313488961 cites W3048193479 @default.
• W4313488961 cites W3080773769 @default.
• W4313488961 cites W3112884091 @default.
• W4313488961 cites W3135557399 @default.
• W4313488961 cites W3157590392 @default.
• W4313488961 cites W3177435676 @default.
• W4313488961 cites W3200185673 @default.
• W4313488961 cites W366748094 @default.
• W4313488961 cites W4244604698 @default.
• W4313488961 doi "https://doi.org/10.2174/1573409919666230103144045" @default.
• W4313488961 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36597611" @default.
• W4313488961 hasPublicationYear "2023" @default.
• W4313488961 type Work @default.
• W4313488961 citedByCount "2" @default.
• W4313488961 countsByYear W43134889612023 @default.
• W4313488961 crossrefType "journal-article" @default.
• W4313488961 hasAuthorship W4313488961A5010247793 @default.
• W4313488961 hasAuthorship W4313488961A5028541778 @default.
• W4313488961 hasAuthorship W4313488961A5046294176 @default.
• W4313488961 hasConcept C126322002 @default.
• W4313488961 hasConcept C147597530 @default.
• W4313488961 hasConcept C159110408 @default.
• W4313488961 hasConcept C161624437 @default.
• W4313488961 hasConcept C164126121 @default.
• W4313488961 hasConcept C181199279 @default.
• W4313488961 hasConcept C185592680 @default.
• W4313488961 hasConcept C202751555 @default.
• W4313488961 hasConcept C2779697368 @default.
• W4313488961 hasConcept C2780780548 @default.
• W4313488961 hasConcept C41685203 @default.
• W4313488961 hasConcept C511355011 @default.
• W4313488961 hasConcept C544821477 @default.
• W4313488961 hasConcept C55493867 @default.
• W4313488961 hasConcept C56173144 @default.
• W4313488961 hasConcept C59593255 @default.
• W4313488961 hasConcept C69366308 @default.
• W4313488961 hasConcept C70721500 @default.
• W4313488961 hasConcept C71240020 @default.
• W4313488961 hasConcept C71924100 @default.
• W4313488961 hasConcept C86803240 @default.
• W4313488961 hasConceptScore W4313488961C126322002 @default.
• W4313488961 hasConceptScore W4313488961C147597530 @default.
• W4313488961 hasConceptScore W4313488961C159110408 @default.
• W4313488961 hasConceptScore W4313488961C161624437 @default.
• W4313488961 hasConceptScore W4313488961C164126121 @default.
• W4313488961 hasConceptScore W4313488961C181199279 @default.
• W4313488961 hasConceptScore W4313488961C185592680 @default.
• W4313488961 hasConceptScore W4313488961C202751555 @default.
• W4313488961 hasConceptScore W4313488961C2779697368 @default.
• W4313488961 hasConceptScore W4313488961C2780780548 @default.
• W4313488961 hasConceptScore W4313488961C41685203 @default.

• next