Purpose Cyclooxygenase (COX-2) has been validated as a molecular target for treating inflammatory diseases. The present work was performed to identify potential COX-2 inhibitors by employing pharmacophore modeling. Methods The pharmacophore features consisted of seven features, ie, three hydrophobic, one negative ion, and three hydrogen bond acceptors, which were developed based on the structure of COX-2 inhibitor, (R)-naproxen. Results The pharmacophore model was validated with a Goodness of Hit (GH score) of 0.754 and the values of AUC100% 0.51. Screening against the ZINC database retrieved 1675 hits, while the molecular docking procedure identified four best hit molecules in term of binding orientation and binding energies, ie, Lig_1805/ZINC103584272 (E = −11.03 kcal/mol), Lig_553/ZINC408573132 (E = −10.92 kcal/mol), Lig_680/ZINC103584263 (E = −10.90 kcal/mol), and Lig_2006/ZINC19324645 (E = −10.62 kcal/mol). Conclusion The interactions of the four hits occurred in the binding site as (R)-naproxen did, and interestingly, their binding affinities were stronger than (R)-naproxen, implying their potential as COX-2 inhibitors.
Free radical is any molecular species that have unpaired free electrons in their outer orbital shell that make radicals highly reactive, resulting in pathogenesis conditions such as cellular injury, premature aging, cancer, hepatic disorders, neurodegenerative diseases, cardiovascular disease, and kidney disease. One source of natural antioxidant is jackfruit. The purpose of this research was to determine the phenolic and flavonoid contents in the extracts and fractions of jackfruit peel and their potential as antioxidants. Jackfruit peel powder was extracted from maceration. The total phenolic content was determined by the Folin-Ciocalteu method. Meanwhile, flavonoid content was determined using the aluminium chloride complex colorimetric method. Measurements of antioxidant activity were conducted using the 2,2-diphenyl-1-picrylhydrazyl (DPPH). The ethyl acetate fraction had high phenolic and flavonoid contents, which were 49.667±1.508 g GAE/100 g of sample and 70.199±0.374 g of quercertin equivalent/100 g. The ethyl acetate fraction had the strongest antioxidant activity with IC50 value of 4.539±0.201 µg/ mL and correlation value (R2 ) of 0.5881 for phenols and R2 of 0.7241 for flavonoids. Ethyl acetate fraction of jackfruit peel is very potential to be developed as a natural antioxidant and functional food.
Lansium domesticum Coor. is a fruit species from the Meliaceae family, which is a tropical plant native to Southeast Asia. Local citizens call it langsat, longkong, or duku and have used it as traditional medicine. The seeds of L. domesticum are used as a fever medicine, its bark is used to treat scorpion sting, and its leaves are used to repel mosquitoes. Because of its various uses, it is necessary to explore the antiradical potential of L. domesticum seeds. This study aims to determine the antiradical potential of L. domesticum seeds extract and fractions by using the 2,2-diphenyl-1-picrylhydrazyl (DPPH) method and to discover compounds that act as antiradical. Lansium domesticum seed powder was macerated with methanol, and then the extract was concentrated using a rotary evaporator and fractionated by n-hexane and ethyl acetate. The antiradical assay was conducted on extract and fractions by using DPPH radicals. Phenolic and flavonoid contents from extract and fractions were also tested. The ethyl acetate fraction obtained strong antiradical potential with an IC50 value of 8.938 � 0.031 �g/mL. Total phenolic and flavonoid contents of ethyl acetate fraction were higher with values ??of 58.25 � 0.501 mgGAE/g sample and 75.123 � 0.175 mgQE/g sample, respectively. Correlation of phenolic and flavonoid contents, which inhibited radicals had R2 values ??of 0.9182 and 0.7658. Ethyl acetate fraction of L. domesticum seeds had very strong antiradical activity. Further isolation is expected to be conducted to discover which compounds are the most responsible as antiradical.
One of the plants used in Indonesian traditional medicine, namely, Patiwala (Lantana camara), is traditionally used to treat some diseases, including itching, wounds, ulcers, swelling, eczema, tetanus, malaria, tumors, rheumatism, and headaches. This study aimed to characterize the compound nonpolar fraction of Patiwala leaf capable of scavenging free radicals. The characterization of compound was carried out using the Ultra-Performance Liquid Chromatography–tandem Mass Spectrometry (UPLC-MS/MS) with positive ion method, while the antioxidant testing was carried out using the radical DPPH (2,2-diphenyl-1-picrylhidrazyl) and FRAP (ferric reducing antioxidant power) methods. The results showed that the nonpolar fraction of the methanol extract of L. camara leaves was very strong toward DPPH radicals (IC50 34.65 ± 1.26 μg/mL and 40.23 ± 0.18 μg/mL), and FRAP radical (IC50 4.93 ± 0.22 μg/mL and 12.79 ± 0.09 μg/mL). Nineteen compounds identified by UPLC-MS/MS method were Resveratrol dimer, iso-humolones, oleuropein glucoside, quercetin-3-O-glycoside, myricetin, oleuropein, 12-deoxy-16-hydroxy-phorbol, aloeresin A, humulones, ursolic acid, viniferin, Epicatechin, oleanolic acid, 5-hydroxy-3′,4′,7-trimerthoxy-flavanone, Apigenin-6,8-di-C-β-D-glucoside, procyanidin A2, caffeoyl-O-hexoside, tansihnone IIA, and phillyrin. The methanolic extract of L. camara leaves can be developed as a source of antioxidants from natural ingredients.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.
hi@scite.ai
10624 S. Eastern Ave., Ste. A-614
Henderson, NV 89052, USA
Copyright © 2024 scite LLC. All rights reserved.
Made with 💙 for researchers
Part of the Research Solutions Family.