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Rajendra S. Dave,Deepak Kumar Sharma,Kamlesh R. Shah 경희대학교 융합한의과학연구소 2023 Oriental Pharmacy and Experimental Medicine Vol.23 No.4
Capparis decidua is a valuable medicinal, xerophytic plant. We aim for the first time to compare the therapeutic potency of phytochemicals employing In-silico semblance, and ADME/Tox profiling studies. A solid computational strategy may ensure financial benefits in the phases of drug development, as well as innovation and reliable outcomes. This work investigated analgesic hypocholesterolemia, antidiabetic, and anti-inflammatory potency of Capparis decidua (CD) extract using MeOH:nH:EtAc (1:1:1, v:v:v) a solvent. Hence, GC–MS were used to characterize CD extract, and further, based on Ligand– Protein interaction, revealed Campesterol as a major inhibitor found to be possessing a higher interaction affinity (In kcal/ mole; 2OYE; − 13.4, 1IR3; − 8.4, 3QNT; − 11.3, 3NUP; − 12.3, respectively), which leads to higher therapeutic potential. Further, various components were found to be bioactive including Neophytadiene, Palmitoleic acid, á-Sitosterol, Oleic acid, Rhodopin, 17-Pentatriacontene, Squalene, Piperine, 1-and, Eicosanol. Our results burlier proponent that Capparis decidua could help as a pain reliever, anti-inflammatory, and hypocholesterolemia problem, but more research is needed.
Lee Jiseong,Parmbil Saranya Kattil,Pandit Nagendar Kumar,Kumar Sunil,Syed Asad,Elgorban Abdallah M.,Wong Ling Shing,Ranjana,Kim Hoon,Mathew Bijo 한국응용생명화학회 2024 Applied Biological Chemistry (Appl Biol Chem) Vol.67 No.-
Nine morpholine-derived halogenated chalcone derivatives (MHC1-MHC9) were synthesized, and their inhibitory activity against monoamine oxidase (MAO) was evaluated. MHC5 showed the highest inhibitory activity against MAO-B with an IC50 value of 0.065 μM, followed by MHC7 (IC50=0.078 μM) and MHC6 (IC50=0.082 μM). The para-F substituent MHC4 was also potent (IC50=0.095 μM). The selectivity index values of all the compounds were high for MAO-B over MAO-A, and the values for MHC5 and MHC4 were 66.15 and 80.11, respectively. MHC5 and MHC4 were competitive MAO-B inhibitors with Ki values of 0.024±0.00062 and 0.041±0.0028 μM, respectively. In reversibility tests, the changes in residual activity before and after the dialysis of MHC5 and MHC4 were similar to those of safnamide, a reversible MAO-B reference inhibitor. Additionally, molecular docking and dynamic simulations predicted that the lead molecules MHC5 and MHC4 could strongly bind to the MAO-B active site with docking scores of –10.92±0.08 and –10.64±0.14 kcal/mol, respectively. Additionally, MHC4 and MHC5 exhibited favorable ADME features, including blood–brain barrier permeability. The experiments confrmed that MHC5 and MHC4 are reversible and potent selective inhibitors of MAO-B and are promising candidates for the treatment of neurodegenerative diseases (human health).